(4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate

C14H17N3OS2 — CID 86631759

IUPAC(4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate
SMILESCc1ccc(CSC(C#N)=NSN2CCOCC2)cc1
InChIInChI=1S/C14H17N3OS2/c1-12-2-4-13(5-3-12)11-19-14(10-15)16-20-17-6-8-18-9-7-17/h2-5H,6-9,11H2,1H3
InChIKeyGBBBJTSZPIHQJT-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.05
Rot. Bonds4

About (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate

(4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate (PubChem CID 86631759) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate
PubChem CID86631759
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name(4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate
SMILESCc1ccc(CSC(C#N)=NSN2CCOCC2)cc1
InChIInChI=1S/C14H17N3OS2/c1-12-2-4-13(5-3-12)11-19-14(10-15)16-20-17-6-8-18-9-7-17/h2-5H,6-9,11H2,1H3
InChIKeyGBBBJTSZPIHQJT-UHFFFAOYSA-N
XLogP3.05
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate 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-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate?
The IUPAC name of (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate (CID 86631759) is (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate.
What is the SMILES notation for (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate?
The canonical SMILES for (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate is Cc1ccc(CSC(C#N)=NSN2CCOCC2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate?
The InChIKey is GBBBJTSZPIHQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-12-2-4-13(5-3-12)11-19-14(10-15)16-20-17-6-8-18-9-7-17/h2-5H,6-9,11H2,1H3.
What are the key properties of (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate?
(4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate has a molecular weight of 307.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 1-cyano-N-morpholin-4-ylsulfanylmethanimidothioate is sourced from PubChem (CID 86631759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).