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

C14H24N2OS — CID 139376677

IUPAC3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCN(C)c1c(N(CC)CC)c(=S)c1=O
InChIInChI=1S/C14H24N2OS/c1-5-8-9-10-15(4)11-12(14(18)13(11)17)16(6-2)7-3/h5-10H2,1-4H3
InChIKeyVYLCHWJTPTTYBP-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.12
Rot. Bonds8

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

3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376677) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376677
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCN(C)c1c(N(CC)CC)c(=S)c1=O
InChIInChI=1S/C14H24N2OS/c1-5-8-9-10-15(4)11-12(14(18)13(11)17)16(6-2)7-3/h5-10H2,1-4H3
InChIKeyVYLCHWJTPTTYBP-UHFFFAOYSA-N
XLogP3.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.12
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-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 139376677) is 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CCCCCN(C)c1c(N(CC)CC)c(=S)c1=O.
What is the InChIKey of 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is VYLCHWJTPTTYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-5-8-9-10-15(4)11-12(14(18)13(11)17)16(6-2)7-3/h5-10H2,1-4H3.
What are the key properties of 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 268.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).