N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C19H17BrN4O2S — CID 27781619

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H17BrN4O2S/c1-12-9-13(20)7-8-15(12)23-17(25)11-21-18(26)16-10-22-19(27)24(16)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,21,26)(H,22,27)(H,23,25)
InChIKeyGYPDWKIUFWHIHX-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.97
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 27781619) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID27781619
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H17BrN4O2S/c1-12-9-13(20)7-8-15(12)23-17(25)11-21-18(26)16-10-22-19(27)24(16)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,21,26)(H,22,27)(H,23,25)
InChIKeyGYPDWKIUFWHIHX-UHFFFAOYSA-N
XLogP3.97
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenylimidazole-4-carboxamide
CID 17437537
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27781334
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18119049
N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32988332
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
1-benzyl-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34400540
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 46532208
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
N-[[2-(methoxymethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32604397
N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 99701118

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 27781619) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is GYPDWKIUFWHIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-12-9-13(20)7-8-15(12)23-17(25)11-21-18(26)16-10-22-19(27)24(16)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,21,26)(H,22,27)(H,23,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 445.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 27781619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).