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

C14H24N2OS — CID 146180675

IUPAC2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNc1c(N(C)CCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C14H24N2OS/c1-6-15-10-11(12(17)13(10)18)16(5)9-7-8-14(2,3)4/h15H,6-9H2,1-5H3
InChIKeySMBRKDHCUGVTSH-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.35
Rot. Bonds6

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

2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146180675) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146180675
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNc1c(N(C)CCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C14H24N2OS/c1-6-15-10-11(12(17)13(10)18)16(5)9-7-8-14(2,3)4/h15H,6-9H2,1-5H3
InChIKeySMBRKDHCUGVTSH-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 146180675) is 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCNc1c(N(C)CCCC(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is SMBRKDHCUGVTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-6-15-10-11(12(17)13(10)18)16(5)9-7-8-14(2,3)4/h15H,6-9H2,1-5H3.
What are the key properties of 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 268.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).