1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

2.1.2 InChI

InChI=1S/C15H21N5OS/c1-15(2,9-21)19-14(22)18-12-5-6-13(11(7-12)8-16)17-10-20(3)4/h5-7,10,21H,9H2,1-4H3,(H2,18,19,22)

2.1.3 InChI Key

VNKYLVIITITJCY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(CO)NC(=S)NC1=CC(=C(C=C1)N=CN(C)C)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1429755-57-6

2. 1-{3-cyano-4-[(e)-[(dimethylamino)methylidene]amino]phenyl}-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

3. Starbld0008439

4. Schembl1192514

5. Schembl20838797

6. Vnkylviititjcy-liclkqghsa-n

7. Vnkylviititjcy-uhfffaoysa-n

8. (e)-n'-(2-cyano -4-(3-(1-hydroxy-2-methylpropan-2-yl)thioureido)phenyl)-n,n-dimethylformimidamide

9. 1-(3-cyano-4-((dimethylamino)methyleneamino)phenyl)-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁N₅OS
Molecular Weight	319.4 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	116
Heavy Atom Count	22
Formal Charge	0
Complexity	454
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1429755-57-6