2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide

C19H22BrN3OS — CID 22777334

IUPAC2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2Br)c(C)c1
InChIInChI=1S/C19H22BrN3OS/c1-4-23(5-2)14-10-11-17(13(3)12-14)21-19(25)22-18(24)15-8-6-7-9-16(15)20/h6-12H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyNNTZKCCCDSLKLJ-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.73
Rot. Bonds5

About 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide

2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 22777334) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID22777334
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2Br)c(C)c1
InChIInChI=1S/C19H22BrN3OS/c1-4-23(5-2)14-10-11-17(13(3)12-14)21-19(25)22-18(24)15-8-6-7-9-16(15)20/h6-12H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyNNTZKCCCDSLKLJ-UHFFFAOYSA-N
XLogP4.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
CID 23096267
methyl 2-[[4-(diethylamino)-2-methylphenyl]carbamoyl]benzoate
CID 108785560
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
N'-(2-carbamoylphenyl)-N-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108529438
1-[(2-bromophenyl)methyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108898002
1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea
CID 3280460
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17104871
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide (CID 22777334) is 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2Br)c(C)c1.
What is the InChIKey of 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is NNTZKCCCDSLKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c1-4-23(5-2)14-10-11-17(13(3)12-14)21-19(25)22-18(24)15-8-6-7-9-16(15)20/h6-12H,4-5H2,1-3H3,(H2,21,22,24,25).
What are the key properties of 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 420.38 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 22777334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).