4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate

C15H19ClN4S — CID 53321919

IUPAC4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccc(Cl)cc1)SCCCCc1cnc[nH]1
InChIInChI=1S/C15H19ClN4S/c16-13-6-4-12(5-7-13)9-19-15(17)21-8-2-1-3-14-10-18-11-20-14/h4-7,10-11H,1-3,8-9H2,(H2,17,19)(H,18,20)
InChIKeyPLYSQHFCSVNUMZ-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.63
Rot. Bonds7

About 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate

4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (PubChem CID 53321919) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
PubChem CID53321919
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccc(Cl)cc1)SCCCCc1cnc[nH]1
InChIInChI=1S/C15H19ClN4S/c16-13-6-4-12(5-7-13)9-19-15(17)21-8-2-1-3-14-10-18-11-20-14/h4-7,10-11H,1-3,8-9H2,(H2,17,19)(H,18,20)
InChIKeyPLYSQHFCSVNUMZ-UHFFFAOYSA-N
XLogP3.63
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.63
H-Bond Donors ≤ 52
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 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The IUPAC name of 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (CID 53321919) is 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The canonical SMILES for 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate is N/C(=N/Cc1ccc(Cl)cc1)SCCCCc1cnc[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The InChIKey is PLYSQHFCSVNUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c16-13-6-4-12(5-7-13)9-19-15(17)21-8-2-1-3-14-10-18-11-20-14/h4-7,10-11H,1-3,8-9H2,(H2,17,19)(H,18,20).
What are the key properties of 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate has a molecular weight of 322.87 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)butyl N'-[(4-chlorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 53321919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).