5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide

C18H11BrCl2N2OS — CID 2202028

IUPAC5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc2c(Br)cccc12
InChIInChI=1S/C18H11BrCl2N2OS/c19-16-6-2-3-13-14(16)4-1-5-15(13)17(24)23-18(25)22-12-8-10(20)7-11(21)9-12/h1-9H,(H2,22,23,24,25)
InChIKeyOFKHDMGMPBINOW-UHFFFAOYSA-N
MW454.18 g/mol
LogP6.04
Rot. Bonds2

About 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 2202028) has the molecular formula C18H11BrCl2N2OS and a molecular weight of 454.18 g/mol. Its IUPAC name is 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID2202028
Molecular FormulaC18H11BrCl2N2OS
Molecular Weight454.18 g/mol
Exact Mass451.92
IUPAC Name5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc2c(Br)cccc12
InChIInChI=1S/C18H11BrCl2N2OS/c19-16-6-2-3-13-14(16)4-1-5-15(13)17(24)23-18(25)22-12-8-10(20)7-11(21)9-12/h1-9H,(H2,22,23,24,25)
InChIKeyOFKHDMGMPBINOW-UHFFFAOYSA-N
XLogP6.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4629263
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1345965
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
CID 4513114
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
5-chloro-N-(3,5-dichlorophenyl)naphthalene-1-carboxamide
CID 17102050
5-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22775522
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide (CID 2202028) is 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is OFKHDMGMPBINOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2N2OS/c19-16-6-2-3-13-14(16)4-1-5-15(13)17(24)23-18(25)22-12-8-10(20)7-11(21)9-12/h1-9H,(H2,22,23,24,25).
What are the key properties of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 454.18 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 2202028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).