3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one

C15H26N2OS — CID 155281024

IUPAC3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C15H26N2OS/c1-4-9-17(10-5-2)11-7-6-8-16-13-12(3)14(18)15(13)19/h16H,4-11H2,1-3H3
InChIKeyKHEKXDJYOWWBMG-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.27
Rot. Bonds10

About 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one

3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155281024) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155281024
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C15H26N2OS/c1-4-9-17(10-5-2)11-7-6-8-16-13-12(3)14(18)15(13)19/h16H,4-11H2,1-3H3
InChIKeyKHEKXDJYOWWBMG-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 155281024) is 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CCC)CCCCNc1c(C)c(=O)c1=S.
What is the InChIKey of 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is KHEKXDJYOWWBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-4-9-17(10-5-2)11-7-6-8-16-13-12(3)14(18)15(13)19/h16H,4-11H2,1-3H3.
What are the key properties of 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 282.45 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dipropylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155281024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).