3-(1H-imidazol-5-yl)propyl carbamimidothioate

C7H12N4S — CID 10176414

IUPAC3-(1H-imidazol-5-yl)propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCc1cnc[nH]1
InChIInChI=1S/C7H12N4S/c8-7(9)12-3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11)
InChIKeyQJUVWGBVEFRHCN-UHFFFAOYSA-N
MW184.27 g/mol
LogP0.97
Rot. Bonds4

About 3-(1H-imidazol-5-yl)propyl carbamimidothioate

3-(1H-imidazol-5-yl)propyl carbamimidothioate (PubChem CID 10176414) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl carbamimidothioate
PubChem CID10176414
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name3-(1H-imidazol-5-yl)propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCc1cnc[nH]1
InChIInChI=1S/C7H12N4S/c8-7(9)12-3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11)
InChIKeyQJUVWGBVEFRHCN-UHFFFAOYSA-N
XLogP0.97
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl carbamimidothioate (CID 10176414) is 3-(1H-imidazol-5-yl)propyl carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl carbamimidothioate is [H]/N=C(\N)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl carbamimidothioate?
The InChIKey is QJUVWGBVEFRHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c8-7(9)12-3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11).
What are the key properties of 3-(1H-imidazol-5-yl)propyl carbamimidothioate?
3-(1H-imidazol-5-yl)propyl carbamimidothioate has a molecular weight of 184.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl carbamimidothioate is sourced from PubChem (CID 10176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).