N-benzylcarbamodithioate

C8H8NS2- — CID 23322626

IUPACN-benzylcarbamodithioate
SMILESS=C([S-])NCc1ccccc1
InChIInChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
InChIKeyNLGSBXAWUUVELO-UHFFFAOYSA-M
MW182.29 g/mol
LogP1.61
Rot. Bonds2

About N-benzylcarbamodithioate

N-benzylcarbamodithioate (PubChem CID 23322626) has the molecular formula C8H8NS2- and a molecular weight of 182.29 g/mol. Its IUPAC name is N-benzylcarbamodithioate.

Molecular Properties

Compound NameN-benzylcarbamodithioate
PubChem CID23322626
Molecular FormulaC8H8NS2-
Molecular Weight182.29 g/mol
Exact Mass182.01
IUPAC NameN-benzylcarbamodithioate
SMILESS=C([S-])NCc1ccccc1
InChIInChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
InChIKeyNLGSBXAWUUVELO-UHFFFAOYSA-M
XLogP1.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze N-benzylcarbamodithioate 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 N-benzylcarbamodithioate?
The IUPAC name of N-benzylcarbamodithioate (CID 23322626) is N-benzylcarbamodithioate.
What is the SMILES notation for N-benzylcarbamodithioate?
The canonical SMILES for N-benzylcarbamodithioate is S=C([S-])NCc1ccccc1.
What is the InChIKey of N-benzylcarbamodithioate?
The InChIKey is NLGSBXAWUUVELO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1.
What are the key properties of N-benzylcarbamodithioate?
N-benzylcarbamodithioate has a molecular weight of 182.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylcarbamodithioate is sourced from PubChem (CID 23322626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).