2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide

C12H16N2OS — CID 79134025

IUPAC2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1cccc(N)c1
InChIInChI=1S/C12H16N2OS/c1-3-7-14-12(15)9(2)16-11-6-4-5-10(13)8-11/h3-6,8-9H,1,7,13H2,2H3,(H,14,15)
InChIKeyFACSACPGBWGBJQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.05
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide

2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide (PubChem CID 79134025) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
PubChem CID79134025
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1cccc(N)c1
InChIInChI=1S/C12H16N2OS/c1-3-7-14-12(15)9(2)16-11-6-4-5-10(13)8-11/h3-6,8-9H,1,7,13H2,2H3,(H,14,15)
InChIKeyFACSACPGBWGBJQ-UHFFFAOYSA-N
XLogP2.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
(2R)-2-(3-aminophenoxy)-N-prop-2-enylpropanamide
CID 93455625
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid
CID 79554308
2-(3-aminophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 18894186
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149156
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 43117446
(2R)-2-(naphthalen-1-ylmethylsulfanyl)-N-prop-2-enylpropanamide
CID 95341983
N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
(2R)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8889608

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide (CID 79134025) is 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is FACSACPGBWGBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-7-14-12(15)9(2)16-11-6-4-5-10(13)8-11/h3-6,8-9H,1,7,13H2,2H3,(H,14,15).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide?
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 236.34 g/mol, XLogP of 2.05, 5 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-prop-2-enylpropanamide is sourced from PubChem (CID 79134025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).