4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione

C11H12N4S2 — CID 70967773

IUPAC4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione
SMILESS=c1[nH][nH]c(=S)n1-c1cccc(NC2CC2)c1
InChIInChI=1S/C11H12N4S2/c16-10-13-14-11(17)15(10)9-3-1-2-8(6-9)12-7-4-5-7/h1-3,6-7,12H,4-5H2,(H,13,16)(H,14,17)
InChIKeyDLWQUTIWMJDSRO-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.17
Rot. Bonds3

About 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione

4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione (PubChem CID 70967773) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione
PubChem CID70967773
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione
SMILESS=c1[nH][nH]c(=S)n1-c1cccc(NC2CC2)c1
InChIInChI=1S/C11H12N4S2/c16-10-13-14-11(17)15(10)9-3-1-2-8(6-9)12-7-4-5-7/h1-3,6-7,12H,4-5H2,(H,13,16)(H,14,17)
InChIKeyDLWQUTIWMJDSRO-UHFFFAOYSA-N
XLogP3.17
TPSA48.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione (CID 70967773) is 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione is S=c1[nH][nH]c(=S)n1-c1cccc(NC2CC2)c1.
What is the InChIKey of 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione?
The InChIKey is DLWQUTIWMJDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c16-10-13-14-11(17)15(10)9-3-1-2-8(6-9)12-7-4-5-7/h1-3,6-7,12H,4-5H2,(H,13,16)(H,14,17).
What are the key properties of 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione?
4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione has a molecular weight of 264.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 70967773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).