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

C16H22N2OS — CID 62876538

IUPAC3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCCCN(C(=O)C(C(N)=S)c1ccccc1)C1CC1
InChIInChI=1S/C16H22N2OS/c1-2-3-11-18(13-9-10-13)16(19)14(15(17)20)12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H2,17,20)
InChIKeyZNSYNLAUHNKYHC-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.85
Rot. Bonds7

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

3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62876538) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62876538
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCCCN(C(=O)C(C(N)=S)c1ccccc1)C1CC1
InChIInChI=1S/C16H22N2OS/c1-2-3-11-18(13-9-10-13)16(19)14(15(17)20)12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H2,17,20)
InChIKeyZNSYNLAUHNKYHC-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.85
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-cyclopropyl-N-(2-hydroxyethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 55128739
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876706
3-amino-N-cyclopentyl-N-(2-hydroxyethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62878440
N-butyl-2-chloro-N-cyclopropyl-2-phenylacetamide
CID 60950057
3-amino-N-cyclopropyl-N-(2-hydroxyethyl)-3-hydroxyimino-2-phenylpropanamide
CID 76975498
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
3-amino-N-methyl-N-(2-methylcyclohexyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62879130
N-(3-aminopropyl)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 62103976
3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide
CID 62878262
3-amino-N-cyclopropyl-3-hydroxyimino-N-(2-methylpropyl)-2-phenylpropanamide
CID 76975528
3-amino-N-ethyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877901

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide (CID 62876538) is 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide is CCCCN(C(=O)C(C(N)=S)c1ccccc1)C1CC1.
What is the InChIKey of 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is ZNSYNLAUHNKYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-3-11-18(13-9-10-13)16(19)14(15(17)20)12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H2,17,20).
What are the key properties of 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 290.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62876538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).