5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

C24H15Cl2N5OS — CID 4503555

IUPAC5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc2c(Cl)cccc12
InChIInChI=1S/C24H15Cl2N5OS/c25-18-11-5-8-15-16(18)9-4-10-17(15)23(32)28-24(33)27-20-13-22-21(12-19(20)26)29-31(30-22)14-6-2-1-3-7-14/h1-13H,(H2,27,28,32,33)
InChIKeyKFXFEXRDFLBFJP-UHFFFAOYSA-N
MW492.39 g/mol
LogP6.01
Rot. Bonds3

About 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 4503555) has the molecular formula C24H15Cl2N5OS and a molecular weight of 492.39 g/mol. Its IUPAC name is 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID4503555
Molecular FormulaC24H15Cl2N5OS
Molecular Weight492.39 g/mol
Exact Mass491.04
IUPAC Name5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc2c(Cl)cccc12
InChIInChI=1S/C24H15Cl2N5OS/c25-18-11-5-8-15-16(18)9-4-10-17(15)23(32)28-24(33)27-20-13-22-21(12-19(20)26)29-31(30-22)14-6-2-1-3-7-14/h1-13H,(H2,27,28,32,33)
InChIKeyKFXFEXRDFLBFJP-UHFFFAOYSA-N
XLogP6.01
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
CID 3782798
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
CID 17316941
5-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22775522
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1016675
5-chloro-N-(quinolin-8-ylcarbamothioyl)naphthalene-1-carboxamide
CID 4559222
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,4-dimethylbenzamide
CID 1397277
N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 3568567

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (CID 4503555) is 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc2c(Cl)cccc12.
What is the InChIKey of 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is KFXFEXRDFLBFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N5OS/c25-18-11-5-8-15-16(18)9-4-10-17(15)23(32)28-24(33)27-20-13-22-21(12-19(20)26)29-31(30-22)14-6-2-1-3-7-14/h1-13H,(H2,27,28,32,33).
What are the key properties of 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 492.39 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4503555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).