3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione

C8H14N2S2 — CID 139376703

IUPAC3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
SMILESCC1=C(NCCCN)C(S)C1=S
InChIInChI=1S/C8H14N2S2/c1-5-6(8(12)7(5)11)10-4-2-3-9/h8,10,12H,2-4,9H2,1H3
InChIKeyIPGAJBHVAAFBPL-UHFFFAOYSA-N
MW202.35 g/mol
LogP0.88
Rot. Bonds4

About 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione

3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione (PubChem CID 139376703) has the molecular formula C8H14N2S2 and a molecular weight of 202.35 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione.

Molecular Properties

Compound Name3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
PubChem CID139376703
Molecular FormulaC8H14N2S2
Molecular Weight202.35 g/mol
Exact Mass202.06
IUPAC Name3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
SMILESCC1=C(NCCCN)C(S)C1=S
InChIInChI=1S/C8H14N2S2/c1-5-6(8(12)7(5)11)10-4-2-3-9/h8,10,12H,2-4,9H2,1H3
InChIKeyIPGAJBHVAAFBPL-UHFFFAOYSA-N
XLogP0.88
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 50.88
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-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The IUPAC name of 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione (CID 139376703) is 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione.
What is the SMILES notation for 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The canonical SMILES for 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione is CC1=C(NCCCN)C(S)C1=S.
What is the InChIKey of 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The InChIKey is IPGAJBHVAAFBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S2/c1-5-6(8(12)7(5)11)10-4-2-3-9/h8,10,12H,2-4,9H2,1H3.
What are the key properties of 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione?
3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione has a molecular weight of 202.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione is sourced from PubChem (CID 139376703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).