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

C12H20N2OS — CID 139376674

IUPAC3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCN(C)c1c(N(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-5-6-7-8-14(4)9-10(13(2)3)12(16)11(9)15/h5-8H2,1-4H3
InChIKeyWOVYZGCEZRHVLH-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.34
Rot. Bonds6

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

3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376674) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376674
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCN(C)c1c(N(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-5-6-7-8-14(4)9-10(13(2)3)12(16)11(9)15/h5-8H2,1-4H3
InChIKeyWOVYZGCEZRHVLH-UHFFFAOYSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 139376674) is 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CCCCCN(C)c1c(N(C)C)c(=S)c1=O.
What is the InChIKey of 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is WOVYZGCEZRHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-6-7-8-14(4)9-10(13(2)3)12(16)11(9)15/h5-8H2,1-4H3.
What are the key properties of 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).