5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide

C25H17BrClN3O2S — CID 4629263

IUPAC5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1)c1cccc(Cl)c1
InChIInChI=1S/C25H17BrClN3O2S/c26-22-9-3-6-19-20(22)7-2-8-21(19)24(32)30-25(33)29-18-12-10-17(11-13-18)28-23(31)15-4-1-5-16(27)14-15/h1-14H,(H,28,31)(H2,29,30,32,33)
InChIKeyIEKLOJFMOARSPO-UHFFFAOYSA-N
MW538.85 g/mol
LogP6.63
Rot. Bonds4

About 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 4629263) has the molecular formula C25H17BrClN3O2S and a molecular weight of 538.85 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID4629263
Molecular FormulaC25H17BrClN3O2S
Molecular Weight538.85 g/mol
Exact Mass536.99
IUPAC Name5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1)c1cccc(Cl)c1
InChIInChI=1S/C25H17BrClN3O2S/c26-22-9-3-6-19-20(22)7-2-8-21(19)24(32)30-25(33)29-18-12-10-17(11-13-18)28-23(31)15-4-1-5-16(27)14-15/h1-14H,(H,28,31)(H2,29,30,32,33)
InChIKeyIEKLOJFMOARSPO-UHFFFAOYSA-N
XLogP6.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2202028
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17103583
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
CID 4513114
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 4629263) is 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1)c1cccc(Cl)c1.
What is the InChIKey of 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is IEKLOJFMOARSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O2S/c26-22-9-3-6-19-20(22)7-2-8-21(19)24(32)30-25(33)29-18-12-10-17(11-13-18)28-23(31)15-4-1-5-16(27)14-15/h1-14H,(H,28,31)(H2,29,30,32,33).
What are the key properties of 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 538.85 g/mol, XLogP of 6.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4629263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).