N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide

C18H21NOS — CID 8701079

IUPACN-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide
SMILESCc1cc(C)cc(NC(=O)c2cccc(SC(C)C)c2)c1
InChIInChI=1S/C18H21NOS/c1-12(2)21-17-7-5-6-15(11-17)18(20)19-16-9-13(3)8-14(4)10-16/h5-12H,1-4H3,(H,19,20)
InChIKeyNTBCEUQLOIILOS-UHFFFAOYSA-N
MW299.44 g/mol
LogP5.06
Rot. Bonds4

About N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide

N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide (PubChem CID 8701079) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide
PubChem CID8701079
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide
SMILESCc1cc(C)cc(NC(=O)c2cccc(SC(C)C)c2)c1
InChIInChI=1S/C18H21NOS/c1-12(2)21-17-7-5-6-15(11-17)18(20)19-16-9-13(3)8-14(4)10-16/h5-12H,1-4H3,(H,19,20)
InChIKeyNTBCEUQLOIILOS-UHFFFAOYSA-N
XLogP5.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dimethylphenyl)-3-sulfanylbenzamide
CID 107021223
3-N-(3,5-dimethylphenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056183
1-N-(3,5-dimethylphenyl)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109054462
N-(3-cyanothiophen-2-yl)-3-propan-2-ylsulfanylbenzamide
CID 18587111
2-(3-aminophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 18894186
N-(3,5-dimethylphenyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 26696266
N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903472
3-bromo-N-(3-bromo-5-methylphenyl)benzamide
CID 107583869
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
methyl N-[2-[(3-propan-2-ylsulfanylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 41147034
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide (CID 8701079) is N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide is Cc1cc(C)cc(NC(=O)c2cccc(SC(C)C)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide?
The InChIKey is NTBCEUQLOIILOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-12(2)21-17-7-5-6-15(11-17)18(20)19-16-9-13(3)8-14(4)10-16/h5-12H,1-4H3,(H,19,20).
What are the key properties of N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide?
N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide has a molecular weight of 299.44 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 8701079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).