N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide

C16H17ClN4O2S — CID 4880631

IUPACN-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(=O)NC(N)=O
InChIInChI=1S/C16H17ClN4O2S/c1-3-8-21-13(11-4-6-12(17)7-5-11)9-19-16(21)24-10(2)14(22)20-15(18)23/h3-7,9-10H,1,8H2,2H3,(H3,18,20,22,23)
InChIKeyOABOJYASVVYMJF-UHFFFAOYSA-N
MW364.86 g/mol
LogP3.07
Rot. Bonds6

About N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide

N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide (PubChem CID 4880631) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
PubChem CID4880631
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC NameN-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(=O)NC(N)=O
InChIInChI=1S/C16H17ClN4O2S/c1-3-8-21-13(11-4-6-12(17)7-5-11)9-19-16(21)24-10(2)14(22)20-15(18)23/h3-7,9-10H,1,8H2,2H3,(H3,18,20,22,23)
InChIKeyOABOJYASVVYMJF-UHFFFAOYSA-N
XLogP3.07
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5-one
CID 77846095
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CID 2743615
6-(4-Chlorophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
CID 333033
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((1-cyclopentyl-1H-imidazol-2-yl)thio)acetamide
CID 16033189
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3430647
N-(3-chloro-2-methylphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 4275406
2-[5-(4-Chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
CID 4779876
2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
CID 7151062
2-[1-[(4-Chlorophenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7151082
2-[4-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfonyl-N-(2,4-difluorophenyl)acetamide
CID 15987993
(NZ)-N-[(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methylidene]hydroxylamine
CID 10291633
3-(5-(4-chlorobenzyl)-1-methyl-1H-imidazol-2-ylthio)-N,N-dimethylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide (CID 4880631) is N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide is C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is OABOJYASVVYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-3-8-21-13(11-4-6-12(17)7-5-11)9-19-16(21)24-10(2)14(22)20-15(18)23/h3-7,9-10H,1,8H2,2H3,(H3,18,20,22,23).
What are the key properties of N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 364.86 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 4880631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).