N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide

C25H18ClN3O2S — CID 17103692

IUPACN-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1)c1ccccc1
InChIInChI=1S/C25H18ClN3O2S/c26-22-11-5-8-19-20(22)9-4-10-21(19)24(31)29-25(32)28-18-14-12-17(13-15-18)27-23(30)16-6-2-1-3-7-16/h1-15H,(H,27,30)(H2,28,29,31,32)
InChIKeyXQJZRPSLQRZBFS-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.87
Rot. Bonds4

About N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide

N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 17103692) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
PubChem CID17103692
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC NameN-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1)c1ccccc1
InChIInChI=1S/C25H18ClN3O2S/c26-22-11-5-8-19-20(22)9-4-10-21(19)24(31)29-25(32)28-18-14-12-17(13-15-18)27-23(30)16-6-2-1-3-7-16/h1-15H,(H,27,30)(H2,28,29,31,32)
InChIKeyXQJZRPSLQRZBFS-UHFFFAOYSA-N
XLogP5.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.87
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

N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394
5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4629263
propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
CID 22778583
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
5-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22775522
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17103583
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide (CID 17103692) is N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide is O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1)c1ccccc1.
What is the InChIKey of N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is XQJZRPSLQRZBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c26-22-11-5-8-19-20(22)9-4-10-21(19)24(31)29-25(32)28-18-14-12-17(13-15-18)27-23(30)16-6-2-1-3-7-16/h1-15H,(H,27,30)(H2,28,29,31,32).
What are the key properties of N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 17103692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).