(4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate

C14H19N3S — CID 8775887

IUPAC(4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCC(C)CC/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3S/c1-11(2)7-8-17-14(16)18-10-13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3,(H2,16,17)
InChIKeySNPWHYGBBDRIIH-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.15
Rot. Bonds5

About (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate

(4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate (PubChem CID 8775887) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
PubChem CID8775887
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name(4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCC(C)CC/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3S/c1-11(2)7-8-17-14(16)18-10-13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3,(H2,16,17)
InChIKeySNPWHYGBBDRIIH-UHFFFAOYSA-N
XLogP3.15
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 N'-(3-methylbutyl)carbamimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The IUPAC name of (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate (CID 8775887) is (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate.
What is the SMILES notation for (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The canonical SMILES for (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate is CC(C)CC/N=C(\N)SCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The InChIKey is SNPWHYGBBDRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11(2)7-8-17-14(16)18-10-13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3,(H2,16,17).
What are the key properties of (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
(4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate has a molecular weight of 261.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate is sourced from PubChem (CID 8775887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).