2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide

C14H22N2OS — CID 79133388

IUPAC2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1cccc(N)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)7-8-16-14(17)11(3)18-13-6-4-5-12(15)9-13/h4-6,9-11H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyDYHJQXXDAVCIEA-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.91
Rot. Bonds6

About 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide

2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 79133388) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID79133388
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1cccc(N)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)7-8-16-14(17)11(3)18-13-6-4-5-12(15)9-13/h4-6,9-11H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyDYHJQXXDAVCIEA-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.91
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

N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
CID 79134025
2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 66354927
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
CID 66347435
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79140731
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 43303746
2-(3-aminophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 18894186
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
2-(3-amino-N-methylanilino)-N-(3-methylbutyl)propanamide
CID 61295832
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(2-methylpropyl)propanamide
CID 64663321

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide (CID 79133388) is 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)Sc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is DYHJQXXDAVCIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(2)7-8-16-14(17)11(3)18-13-6-4-5-12(15)9-13/h4-6,9-11H,7-8,15H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 266.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 79133388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).