2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide

C20H21BrN4O3S — CID 5087848

IUPAC2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C20H21BrN4O3S/c1-12-7-8-14(11-13(12)2)22-17(26)9-10-18(27)24-25-20(29)23-19(28)15-5-3-4-6-16(15)21/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28,29)
InChIKeyFWIYRPISEIWQHT-UHFFFAOYSA-N
MW477.38 g/mol
LogP3.12
Rot. Bonds5

About 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide

2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide (PubChem CID 5087848) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
PubChem CID5087848
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC Name2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C20H21BrN4O3S/c1-12-7-8-14(11-13(12)2)22-17(26)9-10-18(27)24-25-20(29)23-19(28)15-5-3-4-6-16(15)21/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28,29)
InChIKeyFWIYRPISEIWQHT-UHFFFAOYSA-N
XLogP3.12
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]butanamide
CID 2377822
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4937162
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507766
2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4947565
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 54790886
N-(3,4-dimethylphenyl)-4-[2-[2-(2-methylphenyl)acetyl]hydrazinyl]-4-oxobutanamide
CID 26163627
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4501964
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
3-(2-bromoanilino)-N-(3,4-dimethylphenyl)propanamide
CID 109035478
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide (CID 5087848) is 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide is Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccccc2Br)cc1C.
What is the InChIKey of 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
The InChIKey is FWIYRPISEIWQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-12-7-8-14(11-13(12)2)22-17(26)9-10-18(27)24-25-20(29)23-19(28)15-5-3-4-6-16(15)21/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28,29).
What are the key properties of 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide has a molecular weight of 477.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 5087848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).