2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

C17H30N2OS — CID 166507041

IUPAC2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCCC(C)(C)C)c1c(N(C)C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C17H30N2OS/c1-16(2,3)10-9-11-18(7)13-12(14(20)15(13)21)19(8)17(4,5)6/h9-11H2,1-8H3
InChIKeyOZWUIYZQXPIRNE-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.15
Rot. Bonds5

About 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 166507041) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID166507041
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCCC(C)(C)C)c1c(N(C)C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C17H30N2OS/c1-16(2,3)10-9-11-18(7)13-12(14(20)15(13)21)19(8)17(4,5)6/h9-11H2,1-8H3
InChIKeyOZWUIYZQXPIRNE-UHFFFAOYSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-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 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 166507041) is 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CN(CCCC(C)(C)C)c1c(N(C)C(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is OZWUIYZQXPIRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-16(2,3)10-9-11-18(7)13-12(14(20)15(13)21)19(8)17(4,5)6/h9-11H2,1-8H3.
What are the key properties of 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 310.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 166507041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).