3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide

C13H20N2OS — CID 62626257

IUPAC3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCc1cc(N)ccc1SCCC(=O)NC(C)C
InChIInChI=1S/C13H20N2OS/c1-9(2)15-13(16)6-7-17-12-5-4-11(14)8-10(12)3/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16)
InChIKeySKIXYGZTHNEILZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.58
Rot. Bonds5

About 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide

3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 62626257) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID62626257
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCc1cc(N)ccc1SCCC(=O)NC(C)C
InChIInChI=1S/C13H20N2OS/c1-9(2)15-13(16)6-7-17-12-5-4-11(14)8-10(12)3/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16)
InChIKeySKIXYGZTHNEILZ-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.58
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

3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603
3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62627895
N-[2-(4-amino-2-methylphenyl)sulfanylethyl]acetamide
CID 43303052
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
CID 79140974
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109
N'-acetyl-2-(4-amino-2-methylphenyl)sulfanylacetohydrazide
CID 43302863
3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 79518648
3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide
CID 81190771
3-methyl-4-(4-methylpentylsulfanyl)aniline
CID 83158770
ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate
CID 43303038
3-(4-amino-2-chlorophenyl)sulfanyl-N-ethylpropanamide
CID 62324063
2-(4-amino-2-methylphenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43303009

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide (CID 62626257) is 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide is Cc1cc(N)ccc1SCCC(=O)NC(C)C.
What is the InChIKey of 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is SKIXYGZTHNEILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(2)15-13(16)6-7-17-12-5-4-11(14)8-10(12)3/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 252.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 62626257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).