5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide

C21H14ClN3OS2 — CID 22778024

IUPAC5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C21H14ClN3OS2/c22-17-11-5-8-14-15(17)9-4-10-16(14)19(26)24-20(27)25-21-23-18(12-28-21)13-6-2-1-3-7-13/h1-12H,(H2,23,24,25,26,27)
InChIKeyQUBKQMDBOZXUSK-UHFFFAOYSA-N
MW423.95 g/mol
LogP5.74
Rot. Bonds3

About 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 22778024) has the molecular formula C21H14ClN3OS2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID22778024
Molecular FormulaC21H14ClN3OS2
Molecular Weight423.95 g/mol
Exact Mass423.03
IUPAC Name5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C21H14ClN3OS2/c22-17-11-5-8-14-15(17)9-4-10-16(14)19(26)24-20(27)25-21-23-18(12-28-21)13-6-2-1-3-7-13/h1-12H,(H2,23,24,25,26,27)
InChIKeyQUBKQMDBOZXUSK-UHFFFAOYSA-N
XLogP5.74
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.95
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 17114045
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2294024
4-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1275742
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23884537
N-(2-chlorophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide
CID 2295552
5-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 4008258
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2178225
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 799782

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide (CID 22778024) is 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccc2c(Cl)cccc12.
What is the InChIKey of 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is QUBKQMDBOZXUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3OS2/c22-17-11-5-8-14-15(17)9-4-10-16(14)19(26)24-20(27)25-21-23-18(12-28-21)13-6-2-1-3-7-13/h1-12H,(H2,23,24,25,26,27).
What are the key properties of 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 423.95 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 22778024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).