3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione

C14H26N2S2 — CID 139376708

IUPAC3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
SMILESCCCN(CCC)CCCNC1=C(C)C(=S)C1S
InChIInChI=1S/C14H26N2S2/c1-4-8-16(9-5-2)10-6-7-15-12-11(3)13(17)14(12)18/h14-15,18H,4-10H2,1-3H3
InChIKeyFOIQXGGBTYXGHK-UHFFFAOYSA-N
MW286.51 g/mol
LogP3.04
Rot. Bonds9

About 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione

3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione (PubChem CID 139376708) has the molecular formula C14H26N2S2 and a molecular weight of 286.51 g/mol. Its IUPAC name is 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione.

Molecular Properties

Compound Name3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
PubChem CID139376708
Molecular FormulaC14H26N2S2
Molecular Weight286.51 g/mol
Exact Mass286.15
IUPAC Name3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
SMILESCCCN(CCC)CCCNC1=C(C)C(=S)C1S
InChIInChI=1S/C14H26N2S2/c1-4-8-16(9-5-2)10-6-7-15-12-11(3)13(17)14(12)18/h14-15,18H,4-10H2,1-3H3
InChIKeyFOIQXGGBTYXGHK-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The IUPAC name of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione (CID 139376708) is 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione.
What is the SMILES notation for 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The canonical SMILES for 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione is CCCN(CCC)CCCNC1=C(C)C(=S)C1S.
What is the InChIKey of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The InChIKey is FOIQXGGBTYXGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S2/c1-4-8-16(9-5-2)10-6-7-15-12-11(3)13(17)14(12)18/h14-15,18H,4-10H2,1-3H3.
What are the key properties of 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione has a molecular weight of 286.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione is sourced from PubChem (CID 139376708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).