methyl N-(2-phenylethyl)carbamodithioate

C10H13NS2 — CID 3032646

IUPACmethyl N-(2-phenylethyl)carbamodithioate
SMILESCSC(=S)NCCc1ccccc1
InChIInChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyCHQKWKSZGCZEQE-UHFFFAOYSA-N
MW211.36 g/mol
LogP2.47
Rot. Bonds3

About methyl N-(2-phenylethyl)carbamodithioate

methyl N-(2-phenylethyl)carbamodithioate (PubChem CID 3032646) has the molecular formula C10H13NS2 and a molecular weight of 211.36 g/mol. Its IUPAC name is methyl N-(2-phenylethyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(2-phenylethyl)carbamodithioate
PubChem CID3032646
Molecular FormulaC10H13NS2
Molecular Weight211.36 g/mol
Exact Mass211.05
IUPAC Namemethyl N-(2-phenylethyl)carbamodithioate
SMILESCSC(=S)NCCc1ccccc1
InChIInChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyCHQKWKSZGCZEQE-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl N-(2-phenylethyl)carbamodithioate 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 methyl N-(2-phenylethyl)carbamodithioate?
The IUPAC name of methyl N-(2-phenylethyl)carbamodithioate (CID 3032646) is methyl N-(2-phenylethyl)carbamodithioate.
What is the SMILES notation for methyl N-(2-phenylethyl)carbamodithioate?
The canonical SMILES for methyl N-(2-phenylethyl)carbamodithioate is CSC(=S)NCCc1ccccc1.
What is the InChIKey of methyl N-(2-phenylethyl)carbamodithioate?
The InChIKey is CHQKWKSZGCZEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12).
What are the key properties of methyl N-(2-phenylethyl)carbamodithioate?
methyl N-(2-phenylethyl)carbamodithioate has a molecular weight of 211.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-phenylethyl)carbamodithioate is sourced from PubChem (CID 3032646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).