2-(1H-imidazol-5-yl)ethyl carbamimidothioate

C6H10N4S — CID 3692

IUPAC2-(1H-imidazol-5-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1cnc[nH]1
InChIInChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
InChIKeyPEHSVUKQDJULKE-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.58
Rot. Bonds3

About 2-(1H-imidazol-5-yl)ethyl carbamimidothioate

2-(1H-imidazol-5-yl)ethyl carbamimidothioate (PubChem CID 3692) has the molecular formula C6H10N4S and a molecular weight of 170.24 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)ethyl carbamimidothioate
PubChem CID3692
Molecular FormulaC6H10N4S
Molecular Weight170.24 g/mol
Exact Mass170.06
IUPAC Name2-(1H-imidazol-5-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1cnc[nH]1
InChIInChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
InChIKeyPEHSVUKQDJULKE-UHFFFAOYSA-N
XLogP0.58
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(1H-imidazol-5-yl)ethyl carbamimidothioate?
The IUPAC name of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate (CID 3692) is 2-(1H-imidazol-5-yl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate?
The canonical SMILES for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate is [H]/N=C(\N)SCCc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate?
The InChIKey is PEHSVUKQDJULKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10).
What are the key properties of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate?
2-(1H-imidazol-5-yl)ethyl carbamimidothioate has a molecular weight of 170.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate is sourced from PubChem (CID 3692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).