3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile

C16H17N3S — CID 10446567

IUPAC3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile
SMILESCN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIInChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
InChIKeyUVWLEPXXYOYDGR-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.35
Rot. Bonds4

About 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile

3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile (PubChem CID 10446567) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile
PubChem CID10446567
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile
SMILESCN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIInChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
InChIKeyUVWLEPXXYOYDGR-UHFFFAOYSA-N
XLogP3.35
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyamemazine
CID 62865
N,N-dimethyl-2-(2-amino-4-fluorophenylthio)benzylamine
CID 10265481
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluoromethyl-phenylamine
CID 3302814
N,N-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine
CID 10084648
2-((2-((Dimethylamino)methyl)phenyl)thio)-5-iodophenylamine
CID 11740717
2-(2-Aminophenyl)sulfanylbenzonitrile
CID 366233
Benzonitrile, 3-amino-4-((2-((methylmethyl-11c-amino)methyl)phenyl)thio)-
CID 656408
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-ethyl-phenylamine
CID 10062560
2-(2-((Dimethylamino)methyl)-4-fluorophenylthio)-5-methylbenzenamine
CID 23626085
Adam I-123
CID 44194561
3-Amino-4-(2-((dimethylamino)methyl)-4-fluorophenylthio)benzonitrile
CID 44440502
2-[2-[(Dimethylamino)methyl]-4-iodophenyl]sulfanylaniline
CID 71717939

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile?
The IUPAC name of 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile (CID 10446567) is 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile?
The canonical SMILES for 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile is CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile?
The InChIKey is UVWLEPXXYOYDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3.
What are the key properties of 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile?
3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile has a molecular weight of 283.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 10446567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).