N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide

C16H16N2O3S — CID 90205274

IUPACN-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2c(O)cccc2O)c1
InChIInChI=1S/C16H16N2O3S/c1-9-6-10(2)8-11(7-9)15(21)18-16(22)17-14-12(19)4-3-5-13(14)20/h3-8,19-20H,1-2H3,(H2,17,18,21,22)
InChIKeyUZXRIRSMHVDCMO-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.84
Rot. Bonds2

About N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 90205274) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID90205274
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2c(O)cccc2O)c1
InChIInChI=1S/C16H16N2O3S/c1-9-6-10(2)8-11(7-9)15(21)18-16(22)17-14-12(19)4-3-5-13(14)20/h3-8,19-20H,1-2H3,(H2,17,18,21,22)
InChIKeyUZXRIRSMHVDCMO-UHFFFAOYSA-N
XLogP2.84
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide
CID 90205096
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
3,5-dibromo-4-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 91688320
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 90205274) is N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2c(O)cccc2O)c1.
What is the InChIKey of N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is UZXRIRSMHVDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-6-10(2)8-11(7-9)15(21)18-16(22)17-14-12(19)4-3-5-13(14)20/h3-8,19-20H,1-2H3,(H2,17,18,21,22).
What are the key properties of N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 316.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 90205274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).