3-(2-aminopropylsulfanyl)-N-phenylpropanamide

C12H18N2OS — CID 66220664

IUPAC3-(2-aminopropylsulfanyl)-N-phenylpropanamide
SMILESCC(N)CSCCC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-10(13)9-16-8-7-12(15)14-11-5-3-2-4-6-11/h2-6,10H,7-9,13H2,1H3,(H,14,15)
InChIKeyQTQJGPNGTPNKKX-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.10
Rot. Bonds6

About 3-(2-aminopropylsulfanyl)-N-phenylpropanamide

3-(2-aminopropylsulfanyl)-N-phenylpropanamide (PubChem CID 66220664) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-(2-aminopropylsulfanyl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(2-aminopropylsulfanyl)-N-phenylpropanamide
PubChem CID66220664
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-(2-aminopropylsulfanyl)-N-phenylpropanamide
SMILESCC(N)CSCCC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-10(13)9-16-8-7-12(15)14-11-5-3-2-4-6-11/h2-6,10H,7-9,13H2,1H3,(H,14,15)
InChIKeyQTQJGPNGTPNKKX-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
N-phenyl-3-propan-2-ylsulfanylpropanamide
CID 163921680
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 66224940
N-[4-(hydrazinecarbonylamino)phenyl]-3-(2-methylbutylsulfanyl)propanamide
CID 22974122
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 66232376
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropylsulfanyl)-N-phenylpropanamide?
The IUPAC name of 3-(2-aminopropylsulfanyl)-N-phenylpropanamide (CID 66220664) is 3-(2-aminopropylsulfanyl)-N-phenylpropanamide.
What is the SMILES notation for 3-(2-aminopropylsulfanyl)-N-phenylpropanamide?
The canonical SMILES for 3-(2-aminopropylsulfanyl)-N-phenylpropanamide is CC(N)CSCCC(=O)Nc1ccccc1.
What is the InChIKey of 3-(2-aminopropylsulfanyl)-N-phenylpropanamide?
The InChIKey is QTQJGPNGTPNKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-10(13)9-16-8-7-12(15)14-11-5-3-2-4-6-11/h2-6,10H,7-9,13H2,1H3,(H,14,15).
What are the key properties of 3-(2-aminopropylsulfanyl)-N-phenylpropanamide?
3-(2-aminopropylsulfanyl)-N-phenylpropanamide has a molecular weight of 238.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropylsulfanyl)-N-phenylpropanamide is sourced from PubChem (CID 66220664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).