2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one

C14H24N2OS — CID 155281364

IUPAC2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(C)c1c(NCCCCC(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2OS/c1-5-16(4)12-11(14(18)13(12)17)15-9-7-6-8-10(2)3/h10,15H,5-9H2,1-4H3
InChIKeyAADGNKXZKIRZKU-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.35
Rot. Bonds8

About 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one

2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155281364) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155281364
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(C)c1c(NCCCCC(C)C)c(=S)c1=O
InChIInChI=1S/C14H24N2OS/c1-5-16(4)12-11(14(18)13(12)17)15-9-7-6-8-10(2)3/h10,15H,5-9H2,1-4H3
InChIKeyAADGNKXZKIRZKU-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one 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

3-[ethyl(methyl)amino]-4-[methyl(5-methylhexyl)amino]cyclobut-3-ene-1,2-dithione
CID 156727893
2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen
CID 156818344
3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
CID 167267080
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
3-(ethylamino)-4-(4-methylpentylamino)cyclobut-3-ene-1,2-dithione
CID 166696780
3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
CID 175613823
2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179875
3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180681
3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
CID 146179925
2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179806
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376681

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 155281364) is 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCN(C)c1c(NCCCCC(C)C)c(=S)c1=O.
What is the InChIKey of 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is AADGNKXZKIRZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-5-16(4)12-11(14(18)13(12)17)15-9-7-6-8-10(2)3/h10,15H,5-9H2,1-4H3.
What are the key properties of 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one?
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 268.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155281364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).