4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide

C12H16N2OS — CID 94263404

IUPAC4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
SMILESNC(=S)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C12H16N2OS/c13-11(16)6-7-12(15)14-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,16)(H,14,15)
InChIKeyGKMXNXUECOLJGM-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.41
Rot. Bonds6

About 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide

4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide (PubChem CID 94263404) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
PubChem CID94263404
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
SMILESNC(=S)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C12H16N2OS/c13-11(16)6-7-12(15)14-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,16)(H,14,15)
InChIKeyGKMXNXUECOLJGM-UHFFFAOYSA-N
XLogP1.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
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3-(benzylamino)-N-(2-phenylethyl)propanamide
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4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N'-[2-(diethylamino)ethyl]-N-(2-phenylethyl)butanediamide
CID 51362720
6-chloro-N-(2-phenylethyl)hexanamide
CID 154710700
N-(3-amino-3-sulfanylidenepropyl)-2-phenoxyacetamide
CID 62666698
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
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N-(2-phenylethyl)butanamide;sulfuryl dichloride
CID 163813551

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide (CID 94263404) is 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide is NC(=S)CCC(=O)NCCc1ccccc1.
What is the InChIKey of 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide?
The InChIKey is GKMXNXUECOLJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c13-11(16)6-7-12(15)14-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,16)(H,14,15).
What are the key properties of 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide?
4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide has a molecular weight of 236.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide is sourced from PubChem (CID 94263404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).