1-ethyl-3-(1,2,4-triazol-4-yl)thiourea

C5H9N5S — CID 1485045

IUPAC1-ethyl-3-(1,2,4-triazol-4-yl)thiourea
SMILESCCNC(=S)Nn1cnnc1
InChIInChI=1S/C5H9N5S/c1-2-6-5(11)9-10-3-7-8-4-10/h3-4H,2H2,1H3,(H2,6,9,11)
InChIKeyKIKXOOGOLARHIO-UHFFFAOYSA-N
MW171.23 g/mol
LogP-0.28
Rot. Bonds2

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

1-ethyl-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 1485045) has the molecular formula C5H9N5S and a molecular weight of 171.23 g/mol. Its IUPAC name is 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID1485045
Molecular FormulaC5H9N5S
Molecular Weight171.23 g/mol
Exact Mass171.06
IUPAC Name1-ethyl-3-(1,2,4-triazol-4-yl)thiourea
SMILESCCNC(=S)Nn1cnnc1
InChIInChI=1S/C5H9N5S/c1-2-6-5(11)9-10-3-7-8-4-10/h3-4H,2H2,1H3,(H2,6,9,11)
InChIKeyKIKXOOGOLARHIO-UHFFFAOYSA-N
XLogP-0.28
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea (CID 1485045) is 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea is CCNC(=S)Nn1cnnc1.
What is the InChIKey of 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is KIKXOOGOLARHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5S/c1-2-6-5(11)9-10-3-7-8-4-10/h3-4H,2H2,1H3,(H2,6,9,11).
What are the key properties of 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea?
1-ethyl-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 171.23 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 1485045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).