3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide

C13H18N2OS — CID 62876860

IUPAC3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCCCNC(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-2-3-9-15-13(16)11(12(14)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H2,14,17)(H,15,16)
InChIKeyRSJTXERDVCOUDF-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.97
Rot. Bonds6

About 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62876860) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62876860
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCCCNC(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-2-3-9-15-13(16)11(12(14)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H2,14,17)(H,15,16)
InChIKeyRSJTXERDVCOUDF-UHFFFAOYSA-N
XLogP1.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-butyl-2-phenylpropanediamide
CID 70180418
(3Z)-3-amino-N-butyl-3-hydroxyimino-2-phenylpropanamide
CID 55128921
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
3-amino-N-(2,2-dimethylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877060
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876706
N-butyl-2-phenylpropanamide
CID 101453557
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
3-amino-2-phenyl-N-(2-pyridin-2-ylethyl)-3-sulfanylidenepropanamide
CID 62876524
3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide
CID 63836564
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
N-dodecyl-2,2-diphenylacetamide
CID 5143289
ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
CID 10802492

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide (CID 62876860) is 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide is CCCCNC(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is RSJTXERDVCOUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-3-9-15-13(16)11(12(14)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 250.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62876860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).