3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide

C17H26N2OS — CID 62876706

IUPAC3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCCCN(CCCC)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C17H26N2OS/c1-3-5-12-19(13-6-4-2)17(20)15(16(18)21)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3,(H2,18,21)
InChIKeyZHTKASUXMAKRKR-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.49
Rot. Bonds9

About 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide

3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62876706) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62876706
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCCCN(CCCC)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C17H26N2OS/c1-3-5-12-19(13-6-4-2)17(20)15(16(18)21)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3,(H2,18,21)
InChIKeyZHTKASUXMAKRKR-UHFFFAOYSA-N
XLogP3.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876538
3-amino-N-butyl-N-ethyl-3-hydroxyimino-2-phenylpropanamide
CID 76975359
3-amino-N-ethyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877901
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
2-amino-N-butyl-N-(2-hydroxyethyl)-2-phenylacetamide
CID 54870866
2-amino-N-(2-amino-2-oxoethyl)-N-butyl-2-phenylacetamide
CID 60946442
3-amino-N-butyl-N-(2-hydroxyethyl)-2-phenylpropanamide
CID 62878005
3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide
CID 62878262
3-amino-N-methyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877738
N-(2-amino-2-oxoethyl)-N-butyl-2-cyano-2-phenylacetamide
CID 62878068
3-benzhydryl-1,1-dibutylurea
CID 108867480
methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
CID 62878442

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide (CID 62876706) is 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide is CCCCN(CCCC)C(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is ZHTKASUXMAKRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-5-12-19(13-6-4-2)17(20)15(16(18)21)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3,(H2,18,21).
What are the key properties of 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 306.47 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62876706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).