3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride

C18H23ClN2OS — CID 119758947

IUPAC3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
SMILESCCC(C)Sc1ccc(NC(=O)c2cccc(N)c2)c(C)c1.Cl
InChIInChI=1S/C18H22N2OS.ClH/c1-4-13(3)22-16-8-9-17(12(2)10-16)20-18(21)14-6-5-7-15(19)11-14;/h5-11,13H,4,19H2,1-3H3,(H,20,21);1H
InChIKeyKDVPXPAIGYVBLL-UHFFFAOYSA-N
MW350.92 g/mol
LogP5.14
Rot. Bonds5

About 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride

3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride (PubChem CID 119758947) has the molecular formula C18H23ClN2OS and a molecular weight of 350.92 g/mol. Its IUPAC name is 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
PubChem CID119758947
Molecular FormulaC18H23ClN2OS
Molecular Weight350.92 g/mol
Exact Mass350.12
IUPAC Name3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
SMILESCCC(C)Sc1ccc(NC(=O)c2cccc(N)c2)c(C)c1.Cl
InChIInChI=1S/C18H22N2OS.ClH/c1-4-13(3)22-16-8-9-17(12(2)10-16)20-18(21)14-6-5-7-15(19)11-14;/h5-11,13H,4,19H2,1-3H3,(H,20,21);1H
InChIKeyKDVPXPAIGYVBLL-UHFFFAOYSA-N
XLogP5.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.92
LogP ≤ 55.14
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

2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid
CID 119183031
3-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)benzamide;hydrochloride
CID 119765605
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)butanamide;hydrochloride
CID 119758951
4-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)-3-methoxybutanamide;hydrochloride
CID 120590794
(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
CID 52510301
N-(4-acetamido-3-methylphenyl)-3-aminobenzamide
CID 43698803
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097
2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975677
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-4-carboxamide
CID 119309241
3-amino-N-(2-methylsulfanylphenyl)benzamide
CID 43702687
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate
CID 154574450

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride?
The IUPAC name of 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride (CID 119758947) is 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride?
The canonical SMILES for 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride is CCC(C)Sc1ccc(NC(=O)c2cccc(N)c2)c(C)c1.Cl.
What is the InChIKey of 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride?
The InChIKey is KDVPXPAIGYVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS.ClH/c1-4-13(3)22-16-8-9-17(12(2)10-16)20-18(21)14-6-5-7-15(19)11-14;/h5-11,13H,4,19H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride?
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride has a molecular weight of 350.92 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride is sourced from PubChem (CID 119758947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).