N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide

C25H18ClN3O2S — CID 1342378

IUPACN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1ccccc1Cl
InChIInChI=1S/C25H18ClN3O2S/c26-22-14-4-3-12-21(22)24(31)27-17-9-6-10-18(15-17)28-25(32)29-23(30)20-13-5-8-16-7-1-2-11-19(16)20/h1-15H,(H,27,31)(H2,28,29,30,32)
InChIKeyQUGWWLYWYGLFDO-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.87
Rot. Bonds4

About N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 1342378) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID1342378
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC NameN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1ccccc1Cl
InChIInChI=1S/C25H18ClN3O2S/c26-22-14-4-3-12-21(22)24(31)27-17-9-6-10-18(15-17)28-25(32)29-23(30)20-13-5-8-16-7-1-2-11-19(16)20/h1-15H,(H,27,31)(H2,28,29,30,32)
InChIKeyQUGWWLYWYGLFDO-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-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1342144
N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114280
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
N-[3-chloro-4-(naphthalene-1-carbonylamino)phenyl]naphthalene-1-carboxamide
CID 2179861
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 1342378) is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1ccccc1Cl.
What is the InChIKey of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is QUGWWLYWYGLFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c26-22-14-4-3-12-21(22)24(31)27-17-9-6-10-18(15-17)28-25(32)29-23(30)20-13-5-8-16-7-1-2-11-19(16)20/h1-15H,(H,27,31)(H2,28,29,30,32).
What are the key properties of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-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-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1342378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).