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

C14H24N2OS — CID 139376778

IUPAC3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C14H24N2OS/c1-4-8-16(9-5-2)10-6-7-15-12-11(3)13(17)14(12)18/h15H,4-10H2,1-3H3
InChIKeyQRYYHZITMHWVSQ-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.88
Rot. Bonds9

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

3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376778) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376778
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C14H24N2OS/c1-4-8-16(9-5-2)10-6-7-15-12-11(3)13(17)14(12)18/h15H,4-10H2,1-3H3
InChIKeyQRYYHZITMHWVSQ-UHFFFAOYSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.88
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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Related Compounds

3-[4-(Dimethylamino)butylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376632
3-[4-(Dipropylamino)butylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376638
3-[3-(Dimethylamino)propylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376640
3-Methyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 139376643
3-Methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione
CID 139376653
3-[3-[Ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376662
3-[4-[Ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376663
3-[3-(Dipropylamino)propylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 139376665
3-[Ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376672
3-(Diethylamino)-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376673
3-[3-(Diethylamino)propyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376754
3-[4-[Ethyl(methyl)amino]butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376755

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 139376778) is 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CCC)CCCNc1c(C)c(=O)c1=S.
What is the InChIKey of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is QRYYHZITMHWVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-4-8-16(9-5-2)10-6-7-15-12-11(3)13(17)14(12)18/h15H,4-10H2,1-3H3.
What are the key properties of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 268.43 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).