4-(2-phenylimidazol-1-yl)butanethioamide

C13H15N3S — CID 61069569

IUPAC4-(2-phenylimidazol-1-yl)butanethioamide
SMILESNC(=S)CCCn1ccnc1-c1ccccc1
InChIInChI=1S/C13H15N3S/c14-12(17)7-4-9-16-10-8-15-13(16)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,7,9H2,(H2,14,17)
InChIKeyJCXJYJHCMCRMFB-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.62
Rot. Bonds5

About 4-(2-phenylimidazol-1-yl)butanethioamide

4-(2-phenylimidazol-1-yl)butanethioamide (PubChem CID 61069569) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(2-phenylimidazol-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(2-phenylimidazol-1-yl)butanethioamide
PubChem CID61069569
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-(2-phenylimidazol-1-yl)butanethioamide
SMILESNC(=S)CCCn1ccnc1-c1ccccc1
InChIInChI=1S/C13H15N3S/c14-12(17)7-4-9-16-10-8-15-13(16)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,7,9H2,(H2,14,17)
InChIKeyJCXJYJHCMCRMFB-UHFFFAOYSA-N
XLogP2.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylimidazol-1-yl)butanoic acid
CID 15307825
2-(2-phenylimidazol-1-yl)ethanethioamide
CID 61069936
1-(3-bromopropyl)-2-phenylimidazole
CID 61069567
methyl 4-(2-phenylimidazol-1-yl)butanoate
CID 11149223
3-(2-phenylimidazol-1-yl)propanal
CID 63040001
1-(2-phenylimidazol-1-yl)propan-2-ol
CID 58743625
1-but-3-ynyl-2-phenylimidazole
CID 55249657
N-(3-aminopropyl)-N-methyl-3-(2-phenylimidazol-1-yl)propanamide
CID 61070466
N-tert-butyl-4-(2-phenylimidazol-1-yl)butan-1-amine
CID 62566993
2-(2-phenylimidazol-1-yl)acetic acid
CID 3145945
5-phenyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine
CID 11336787
ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate
CID 11314134

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylimidazol-1-yl)butanethioamide?
The IUPAC name of 4-(2-phenylimidazol-1-yl)butanethioamide (CID 61069569) is 4-(2-phenylimidazol-1-yl)butanethioamide.
What is the SMILES notation for 4-(2-phenylimidazol-1-yl)butanethioamide?
The canonical SMILES for 4-(2-phenylimidazol-1-yl)butanethioamide is NC(=S)CCCn1ccnc1-c1ccccc1.
What is the InChIKey of 4-(2-phenylimidazol-1-yl)butanethioamide?
The InChIKey is JCXJYJHCMCRMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c14-12(17)7-4-9-16-10-8-15-13(16)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,7,9H2,(H2,14,17).
What are the key properties of 4-(2-phenylimidazol-1-yl)butanethioamide?
4-(2-phenylimidazol-1-yl)butanethioamide has a molecular weight of 245.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylimidazol-1-yl)butanethioamide is sourced from PubChem (CID 61069569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).