(4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate

C13H11N3S — CID 137279160

IUPAC(4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate
SMILES[H]/N=C(\SCc1ccc(C#N)cc1)c1ccc[nH]1
InChIInChI=1S/C13H11N3S/c14-8-10-3-5-11(6-4-10)9-17-13(15)12-2-1-7-16-12/h1-7,15-16H,9H2/b15-13-
InChIKeyUBWMJNQMOKKBJS-SQFISAMPSA-N
MW241.32 g/mol
LogP3.15
Rot. Bonds3

About (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate

(4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate (PubChem CID 137279160) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate
PubChem CID137279160
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name(4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate
SMILES[H]/N=C(\SCc1ccc(C#N)cc1)c1ccc[nH]1
InChIInChI=1S/C13H11N3S/c14-8-10-3-5-11(6-4-10)9-17-13(15)12-2-1-7-16-12/h1-7,15-16H,9H2/b15-13-
InChIKeyUBWMJNQMOKKBJS-SQFISAMPSA-N
XLogP3.15
TPSA63.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate 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

4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile
CID 139323556
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
4-(2-iminoethyl)benzonitrile
CID 155605693
(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775450
4-(benzyldisulfanyl)benzonitrile
CID 134258110
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
CID 155669391

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate?
The IUPAC name of (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate (CID 137279160) is (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate.
What is the SMILES notation for (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate?
The canonical SMILES for (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate is [H]/N=C(\SCc1ccc(C#N)cc1)c1ccc[nH]1.
What is the InChIKey of (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate?
The InChIKey is UBWMJNQMOKKBJS-SQFISAMPSA-N. The full InChI is InChI=1S/C13H11N3S/c14-8-10-3-5-11(6-4-10)9-17-13(15)12-2-1-7-16-12/h1-7,15-16H,9H2/b15-13-.
What are the key properties of (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate?
(4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate has a molecular weight of 241.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1H-pyrrole-2-carboximidothioate is sourced from PubChem (CID 137279160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).