3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate

C17H24N4S — CID 10041484

IUPAC3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate
SMILESN/C(=N/CCCCc1ccccc1)SCCCc1cnc[nH]1
InChIInChI=1S/C17H24N4S/c18-17(22-12-6-10-16-13-19-14-21-16)20-11-5-4-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H2,18,20)(H,19,21)
InChIKeyGILFIGFCCGSEPL-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.41
Rot. Bonds9

About 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate

3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate (PubChem CID 10041484) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate
PubChem CID10041484
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate
SMILESN/C(=N/CCCCc1ccccc1)SCCCc1cnc[nH]1
InChIInChI=1S/C17H24N4S/c18-17(22-12-6-10-16-13-19-14-21-16)20-11-5-4-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H2,18,20)(H,19,21)
InChIKeyGILFIGFCCGSEPL-UHFFFAOYSA-N
XLogP3.41
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.41
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 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate (CID 10041484) is 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate is N/C(=N/CCCCc1ccccc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate?
The InChIKey is GILFIGFCCGSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c18-17(22-12-6-10-16-13-19-14-21-16)20-11-5-4-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H2,18,20)(H,19,21).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate has a molecular weight of 316.47 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate is sourced from PubChem (CID 10041484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).