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

C6H9N5S — CID 3099043

IUPAC1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea
SMILESC=CCNC(=S)Nn1cnnc1
InChIInChI=1S/C6H9N5S/c1-2-3-7-6(12)10-11-4-8-9-5-11/h2,4-5H,1,3H2,(H2,7,10,12)
InChIKeyHSIHPXCZHMTHIP-UHFFFAOYSA-N
MW183.24 g/mol
LogP-0.12
Rot. Bonds3

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

1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 3099043) has the molecular formula C6H9N5S and a molecular weight of 183.24 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID3099043
Molecular FormulaC6H9N5S
Molecular Weight183.24 g/mol
Exact Mass183.06
IUPAC Name1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea
SMILESC=CCNC(=S)Nn1cnnc1
InChIInChI=1S/C6H9N5S/c1-2-3-7-6(12)10-11-4-8-9-5-11/h2,4-5H,1,3H2,(H2,7,10,12)
InChIKeyHSIHPXCZHMTHIP-UHFFFAOYSA-N
XLogP-0.12
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea (CID 3099043) is 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea is C=CCNC(=S)Nn1cnnc1.
What is the InChIKey of 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is HSIHPXCZHMTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5S/c1-2-3-7-6(12)10-11-4-8-9-5-11/h2,4-5H,1,3H2,(H2,7,10,12).
What are the key properties of 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea?
1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 183.24 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 3099043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).