3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide

C18H22N2OS — CID 119801447

IUPAC3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1cccc(N)c1
InChIInChI=1S/C18H22N2OS/c1-12(2)22-11-15-7-5-9-17(13(15)3)20-18(21)14-6-4-8-16(19)10-14/h4-10,12H,11,19H2,1-3H3,(H,20,21)
InChIKeyIOQOBGXWOIAUCF-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.47
Rot. Bonds5

About 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide

3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 119801447) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
PubChem CID119801447
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1cccc(N)c1
InChIInChI=1S/C18H22N2OS/c1-12(2)22-11-15-7-5-9-17(13(15)3)20-18(21)14-6-4-8-16(19)10-14/h4-10,12H,11,19H2,1-3H3,(H,20,21)
InChIKeyIOQOBGXWOIAUCF-UHFFFAOYSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methyl-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide;hydrochloride
CID 120635670
4-amino-5-chloro-2-methoxy-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801463
3-amino-N-(2-methylsulfanylphenyl)benzamide
CID 43702687
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
CID 71999234
1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111475333
1-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119333795
3-amino-N-(2-chloro-3-methylphenyl)benzamide
CID 113266907
3-amino-N-(2-propan-2-yloxyphenyl)benzamide
CID 28722379
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926599
1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926596
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
CID 119758947
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide (CID 119801447) is 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide is Cc1c(CSC(C)C)cccc1NC(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is IOQOBGXWOIAUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12(2)22-11-15-7-5-9-17(13(15)3)20-18(21)14-6-4-8-16(19)10-14/h4-10,12H,11,19H2,1-3H3,(H,20,21).
What are the key properties of 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide?
3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 314.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 119801447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).