2-amino-3-(4-methylphenyl)sulfanylbenzamide

C14H14N2OS — CID 113333397

IUPAC2-amino-3-(4-methylphenyl)sulfanylbenzamide
SMILESCc1ccc(Sc2cccc(C(N)=O)c2N)cc1
InChIInChI=1S/C14H14N2OS/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(13(12)15)14(16)17/h2-8H,15H2,1H3,(H2,16,17)
InChIKeyMCZZUZRBVYWXKR-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.83
Rot. Bonds3

About 2-amino-3-(4-methylphenyl)sulfanylbenzamide

2-amino-3-(4-methylphenyl)sulfanylbenzamide (PubChem CID 113333397) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-amino-3-(4-methylphenyl)sulfanylbenzamide.

Molecular Properties

Compound Name2-amino-3-(4-methylphenyl)sulfanylbenzamide
PubChem CID113333397
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-amino-3-(4-methylphenyl)sulfanylbenzamide
SMILESCc1ccc(Sc2cccc(C(N)=O)c2N)cc1
InChIInChI=1S/C14H14N2OS/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(13(12)15)14(16)17/h2-8H,15H2,1H3,(H2,16,17)
InChIKeyMCZZUZRBVYWXKR-UHFFFAOYSA-N
XLogP2.83
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.83
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-amino-3-methylsulfanylbenzamide
CID 115547557
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-amino-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 115547709
2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 115547632
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one
CID 155279274
2-amino-3-(3-hydroxypropylsulfanyl)benzamide
CID 115547680
2-amino-3-benzylsulfanylbenzamide
CID 113333393
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
CID 115547531
2-amino-3-[2-(diethylamino)-2-oxoethyl]sulfanylbenzamide
CID 114234242

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylphenyl)sulfanylbenzamide?
The IUPAC name of 2-amino-3-(4-methylphenyl)sulfanylbenzamide (CID 113333397) is 2-amino-3-(4-methylphenyl)sulfanylbenzamide.
What is the SMILES notation for 2-amino-3-(4-methylphenyl)sulfanylbenzamide?
The canonical SMILES for 2-amino-3-(4-methylphenyl)sulfanylbenzamide is Cc1ccc(Sc2cccc(C(N)=O)c2N)cc1.
What is the InChIKey of 2-amino-3-(4-methylphenyl)sulfanylbenzamide?
The InChIKey is MCZZUZRBVYWXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(13(12)15)14(16)17/h2-8H,15H2,1H3,(H2,16,17).
What are the key properties of 2-amino-3-(4-methylphenyl)sulfanylbenzamide?
2-amino-3-(4-methylphenyl)sulfanylbenzamide has a molecular weight of 258.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylphenyl)sulfanylbenzamide is sourced from PubChem (CID 113333397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).