3-imidazol-1-ylpropylcarbamodithioic acid

C7H11N3S2 — CID 3246650

IUPAC3-imidazol-1-ylpropylcarbamodithioic acid
SMILESS=C(S)NCCCn1ccnc1
InChIInChI=1S/C7H11N3S2/c11-7(12)9-2-1-4-10-5-3-8-6-10/h3,5-6H,1-2,4H2,(H2,9,11,12)
InChIKeyLVVZDKOVBRQLRL-UHFFFAOYSA-N
MW201.32 g/mol
LogP1.08
Rot. Bonds4

About 3-imidazol-1-ylpropylcarbamodithioic acid

3-imidazol-1-ylpropylcarbamodithioic acid (PubChem CID 3246650) has the molecular formula C7H11N3S2 and a molecular weight of 201.32 g/mol. Its IUPAC name is 3-imidazol-1-ylpropylcarbamodithioic acid.

Molecular Properties

Compound Name3-imidazol-1-ylpropylcarbamodithioic acid
PubChem CID3246650
Molecular FormulaC7H11N3S2
Molecular Weight201.32 g/mol
Exact Mass201.04
IUPAC Name3-imidazol-1-ylpropylcarbamodithioic acid
SMILESS=C(S)NCCCn1ccnc1
InChIInChI=1S/C7H11N3S2/c11-7(12)9-2-1-4-10-5-3-8-6-10/h3,5-6H,1-2,4H2,(H2,9,11,12)
InChIKeyLVVZDKOVBRQLRL-UHFFFAOYSA-N
XLogP1.08
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-imidazol-1-ylpropylcarbamodithioic acid 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 3-imidazol-1-ylpropylcarbamodithioic acid?
The IUPAC name of 3-imidazol-1-ylpropylcarbamodithioic acid (CID 3246650) is 3-imidazol-1-ylpropylcarbamodithioic acid.
What is the SMILES notation for 3-imidazol-1-ylpropylcarbamodithioic acid?
The canonical SMILES for 3-imidazol-1-ylpropylcarbamodithioic acid is S=C(S)NCCCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropylcarbamodithioic acid?
The InChIKey is LVVZDKOVBRQLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S2/c11-7(12)9-2-1-4-10-5-3-8-6-10/h3,5-6H,1-2,4H2,(H2,9,11,12).
What are the key properties of 3-imidazol-1-ylpropylcarbamodithioic acid?
3-imidazol-1-ylpropylcarbamodithioic acid has a molecular weight of 201.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropylcarbamodithioic acid is sourced from PubChem (CID 3246650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).