N-(3,4-dicyanophenyl)methanethioamide

C9H5N3S — CID 118487331

IUPACN-(3,4-dicyanophenyl)methanethioamide
SMILESN#Cc1ccc(NC=S)cc1C#N
InChIInChI=1S/C9H5N3S/c10-4-7-1-2-9(12-6-13)3-8(7)5-11/h1-3,6H,(H,12,13)
InChIKeyDSXUSBHUWYVVSU-UHFFFAOYSA-N
MW187.23 g/mol
LogP1.80
Rot. Bonds2

About N-(3,4-dicyanophenyl)methanethioamide

N-(3,4-dicyanophenyl)methanethioamide (PubChem CID 118487331) has the molecular formula C9H5N3S and a molecular weight of 187.23 g/mol. Its IUPAC name is N-(3,4-dicyanophenyl)methanethioamide.

Molecular Properties

Compound NameN-(3,4-dicyanophenyl)methanethioamide
PubChem CID118487331
Molecular FormulaC9H5N3S
Molecular Weight187.23 g/mol
Exact Mass187.02
IUPAC NameN-(3,4-dicyanophenyl)methanethioamide
SMILESN#Cc1ccc(NC=S)cc1C#N
InChIInChI=1S/C9H5N3S/c10-4-7-1-2-9(12-6-13)3-8(7)5-11/h1-3,6H,(H,12,13)
InChIKeyDSXUSBHUWYVVSU-UHFFFAOYSA-N
XLogP1.80
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,4-dicyanophenyl)methanethioamide 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

N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
CID 129132061
N-(3,4-dicyanophenyl)acetamide
CID 12938829
1-(3,4-dicyanophenyl)-3-phenylthiourea
CID 107788676
4-[2-(dicyanomethylidene)hydrazinyl]benzene-1,2-dicarbonitrile
CID 169337793
N-(3,4-dimethoxyphenyl)methanethioamide
CID 23047574
4-[[(E)-2,3-dichloroprop-2-enyl]amino]benzene-1,2-dicarbonitrile
CID 107789184
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789410
4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788463
2-(3,4-dicyanoanilino)-N,N-dimethylpropanamide
CID 114001769

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dicyanophenyl)methanethioamide?
The IUPAC name of N-(3,4-dicyanophenyl)methanethioamide (CID 118487331) is N-(3,4-dicyanophenyl)methanethioamide.
What is the SMILES notation for N-(3,4-dicyanophenyl)methanethioamide?
The canonical SMILES for N-(3,4-dicyanophenyl)methanethioamide is N#Cc1ccc(NC=S)cc1C#N.
What is the InChIKey of N-(3,4-dicyanophenyl)methanethioamide?
The InChIKey is DSXUSBHUWYVVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3S/c10-4-7-1-2-9(12-6-13)3-8(7)5-11/h1-3,6H,(H,12,13).
What are the key properties of N-(3,4-dicyanophenyl)methanethioamide?
N-(3,4-dicyanophenyl)methanethioamide has a molecular weight of 187.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dicyanophenyl)methanethioamide is sourced from PubChem (CID 118487331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).