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

C23H19N3O3S2 — CID 2294024

IUPACN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4ccccc34)n2)cc1OC
InChIInChI=1S/C23H19N3O3S2/c1-28-19-11-10-15(12-20(19)29-2)18-13-31-23(24-18)26-22(30)25-21(27)17-9-5-7-14-6-3-4-8-16(14)17/h3-13H,1-2H3,(H2,24,25,26,27,30)
InChIKeyQJMGVLPJPYTFDO-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.11
Rot. Bonds5

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

N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 2294024) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID2294024
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4ccccc34)n2)cc1OC
InChIInChI=1S/C23H19N3O3S2/c1-28-19-11-10-15(12-20(19)29-2)18-13-31-23(24-18)26-22(30)25-21(27)17-9-5-7-14-6-3-4-8-16(14)17/h3-13H,1-2H3,(H2,24,25,26,27,30)
InChIKeyQJMGVLPJPYTFDO-UHFFFAOYSA-N
XLogP5.11
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
CID 5229385
5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23884537
5-chloro-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 17114045
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
CID 4527893
5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 22778024
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 5093643
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2162604
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
CID 5230366
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
N-[4-[2-(naphthalene-1-carbonylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5066416

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide (CID 2294024) is N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4ccccc34)n2)cc1OC.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is QJMGVLPJPYTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-28-19-11-10-15(12-20(19)29-2)18-13-31-23(24-18)26-22(30)25-21(27)17-9-5-7-14-6-3-4-8-16(14)17/h3-13H,1-2H3,(H2,24,25,26,27,30).
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide?
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 2294024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).