3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one

C10H16N2OS — CID 139376781

IUPAC3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(N(C)CCCCN)c(=S)c1=O
InChIInChI=1S/C10H16N2OS/c1-7-8(10(14)9(7)13)12(2)6-4-3-5-11/h3-6,11H2,1-2H3
InChIKeyTUTGMYVDDQBXMQ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.14
Rot. Bonds5

About 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one

3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376781) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376781
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(N(C)CCCCN)c(=S)c1=O
InChIInChI=1S/C10H16N2OS/c1-7-8(10(14)9(7)13)12(2)6-4-3-5-11/h3-6,11H2,1-2H3
InChIKeyTUTGMYVDDQBXMQ-UHFFFAOYSA-N
XLogP1.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.14
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 3-[4-aminobutyl(methyl)amino]-2-methyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 139376781) is 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is Cc1c(N(C)CCCCN)c(=S)c1=O.
What is the InChIKey of 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is TUTGMYVDDQBXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-7-8(10(14)9(7)13)12(2)6-4-3-5-11/h3-6,11H2,1-2H3.
What are the key properties of 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 212.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).