N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine

C13H21NOS2 — CID 143245984

IUPACN-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine
SMILESCC=S(=O)(CCSCC)NCc1ccccc1
InChIInChI=1S/C13H21NOS2/c1-3-16-10-11-17(15,4-2)14-12-13-8-6-5-7-9-13/h4-9H,3,10-12H2,1-2H3,(H,14,15)
InChIKeyZQKPVQGPAWZRBB-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.55
Rot. Bonds7

About N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine

N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine (PubChem CID 143245984) has the molecular formula C13H21NOS2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine
PubChem CID143245984
Molecular FormulaC13H21NOS2
Molecular Weight271.45 g/mol
Exact Mass271.11
IUPAC NameN-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine
SMILESCC=S(=O)(CCSCC)NCc1ccccc1
InChIInChI=1S/C13H21NOS2/c1-3-16-10-11-17(15,4-2)14-12-13-8-6-5-7-9-13/h4-9H,3,10-12H2,1-2H3,(H,14,15)
InChIKeyZQKPVQGPAWZRBB-UHFFFAOYSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 70601747
CID 70601747
benzylsulfamic acid;ethane
CID 154691965
N-benzyl-N-(2-ethylsulfanylethyl)methanesulfonamide
CID 75448253
N-(methylsulfamoyl)-1-phenylmethanamine
CID 20676291
N-[(4-phenylphenyl)methyl]ethanesulfonamide
CID 110781116
N-benzylpentadecane-1-sulfonamide
CID 14025944
sodium N-benzylsulfamate
CID 23702294
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551
N-(benzylsulfamoyl)butan-1-amine
CID 15569640
N-benzyl-1-bromomethanesulfonamide
CID 75373678
N-benzyl-1,1-difluoroethanesulfonamide
CID 58435981
N-benzyl-2-(ethylamino)benzenesulfonamide
CID 62148548

Frequently Asked Questions

What is the IUPAC name of N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine?
The IUPAC name of N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine (CID 143245984) is N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine.
What is the SMILES notation for N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine?
The canonical SMILES for N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine is CC=S(=O)(CCSCC)NCc1ccccc1.
What is the InChIKey of N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine?
The InChIKey is ZQKPVQGPAWZRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS2/c1-3-16-10-11-17(15,4-2)14-12-13-8-6-5-7-9-13/h4-9H,3,10-12H2,1-2H3,(H,14,15).
What are the key properties of N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine?
N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine has a molecular weight of 271.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine is sourced from PubChem (CID 143245984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).