3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione

C13H24N2S2 — CID 139376950

IUPAC3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione
SMILESCNC1=C(NCCCCC(C)(C)C)C(S)C1=S
InChIInChI=1S/C13H24N2S2/c1-13(2,3)7-5-6-8-15-10-9(14-4)11(16)12(10)17/h12,14-15,17H,5-8H2,1-4H3
InChIKeyDKASYGFAOMZQKO-UHFFFAOYSA-N
MW272.48 g/mol
LogP2.91
Rot. Bonds6

About 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione

3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione (PubChem CID 139376950) has the molecular formula C13H24N2S2 and a molecular weight of 272.48 g/mol. Its IUPAC name is 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione.

Molecular Properties

Compound Name3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione
PubChem CID139376950
Molecular FormulaC13H24N2S2
Molecular Weight272.48 g/mol
Exact Mass272.14
IUPAC Name3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione
SMILESCNC1=C(NCCCCC(C)(C)C)C(S)C1=S
InChIInChI=1S/C13H24N2S2/c1-13(2,3)7-5-6-8-15-10-9(14-4)11(16)12(10)17/h12,14-15,17H,5-8H2,1-4H3
InChIKeyDKASYGFAOMZQKO-UHFFFAOYSA-N
XLogP2.91
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
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-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione?
The IUPAC name of 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione (CID 139376950) is 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione.
What is the SMILES notation for 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione?
The canonical SMILES for 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione is CNC1=C(NCCCCC(C)(C)C)C(S)C1=S.
What is the InChIKey of 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione?
The InChIKey is DKASYGFAOMZQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S2/c1-13(2,3)7-5-6-8-15-10-9(14-4)11(16)12(10)17/h12,14-15,17H,5-8H2,1-4H3.
What are the key properties of 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione?
3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione has a molecular weight of 272.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhexylamino)-2-(methylamino)-4-sulfanylcyclobut-2-ene-1-thione is sourced from PubChem (CID 139376950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).