N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide

C20H18N2OS — CID 882008

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1C
InChIInChI=1S/C20H18N2OS/c1-13-10-11-16(12-14(13)2)21-20(24)22-19(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyYMRDIFAFGUHXKD-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.58
Rot. Bonds2

About N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide

N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 882008) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID882008
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1C
InChIInChI=1S/C20H18N2OS/c1-13-10-11-16(12-14(13)2)21-20(24)22-19(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyYMRDIFAFGUHXKD-UHFFFAOYSA-N
XLogP4.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
N-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1342144
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 3983187

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide (CID 882008) is N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide is Cc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is YMRDIFAFGUHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c1-13-10-11-16(12-14(13)2)21-20(24)22-19(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide?
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 882008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).