1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea

C6H9N5S2 — CID 175023475

IUPAC1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea
SMILESC=CCNC(=S)Nc1nc(=S)[nH][nH]1
InChIInChI=1S/C6H9N5S2/c1-2-3-7-5(12)8-4-9-6(13)11-10-4/h2H,1,3H2,(H4,7,8,9,10,11,12,13)
InChIKeySRHNICGIKFQJTA-UHFFFAOYSA-N
MW215.31 g/mol
LogP0.94
Rot. Bonds3

About 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea

1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea (PubChem CID 175023475) has the molecular formula C6H9N5S2 and a molecular weight of 215.31 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea
PubChem CID175023475
Molecular FormulaC6H9N5S2
Molecular Weight215.31 g/mol
Exact Mass215.03
IUPAC Name1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea
SMILESC=CCNC(=S)Nc1nc(=S)[nH][nH]1
InChIInChI=1S/C6H9N5S2/c1-2-3-7-5(12)8-4-9-6(13)11-10-4/h2H,1,3H2,(H4,7,8,9,10,11,12,13)
InChIKeySRHNICGIKFQJTA-UHFFFAOYSA-N
XLogP0.94
TPSA68.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
The IUPAC name of 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea (CID 175023475) is 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
The canonical SMILES for 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea is C=CCNC(=S)Nc1nc(=S)[nH][nH]1.
What is the InChIKey of 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
The InChIKey is SRHNICGIKFQJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5S2/c1-2-3-7-5(12)8-4-9-6(13)11-10-4/h2H,1,3H2,(H4,7,8,9,10,11,12,13).
What are the key properties of 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea?
1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea has a molecular weight of 215.31 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)thiourea is sourced from PubChem (CID 175023475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).