N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide

C20H18N2O2S — CID 90205096

IUPACN-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc3ccccc3c2O)c1
InChIInChI=1S/C20H18N2O2S/c1-12-9-13(2)11-15(10-12)19(24)22-20(25)21-17-8-7-14-5-3-4-6-16(14)18(17)23/h3-11,23H,1-2H3,(H2,21,22,24,25)
InChIKeyWERWRCMGOMYVJA-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.29
Rot. Bonds2

About N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide

N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 90205096) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID90205096
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc3ccccc3c2O)c1
InChIInChI=1S/C20H18N2O2S/c1-12-9-13(2)11-15(10-12)19(24)22-20(25)21-17-8-7-14-5-3-4-6-16(14)18(17)23/h3-11,23H,1-2H3,(H2,21,22,24,25)
InChIKeyWERWRCMGOMYVJA-UHFFFAOYSA-N
XLogP4.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 90205274
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771
N-(phenanthren-9-ylcarbamothioyl)benzamide
CID 1479750
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-4-phenylbenzamide
CID 1344932
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide (CID 90205096) is N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3ccccc3c2O)c1.
What is the InChIKey of N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is WERWRCMGOMYVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-12-9-13(2)11-15(10-12)19(24)22-20(25)21-17-8-7-14-5-3-4-6-16(14)18(17)23/h3-11,23H,1-2H3,(H2,21,22,24,25).
What are the key properties of N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 350.44 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 90205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).