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

C7H13N5S — CID 19687029

IUPAC1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCC(C)CNC(=S)Nn1cnnc1
InChIInChI=1S/C7H13N5S/c1-6(2)3-8-7(13)11-12-4-9-10-5-12/h4-6H,3H2,1-2H3,(H2,8,11,13)
InChIKeyRZIIDYRZZYOPFA-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.35
Rot. Bonds3

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

1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 19687029) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID19687029
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCC(C)CNC(=S)Nn1cnnc1
InChIInChI=1S/C7H13N5S/c1-6(2)3-8-7(13)11-12-4-9-10-5-12/h4-6H,3H2,1-2H3,(H2,8,11,13)
InChIKeyRZIIDYRZZYOPFA-UHFFFAOYSA-N
XLogP0.35
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.35
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-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 19687029) is 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea is CC(C)CNC(=S)Nn1cnnc1.
What is the InChIKey of 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is RZIIDYRZZYOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S/c1-6(2)3-8-7(13)11-12-4-9-10-5-12/h4-6H,3H2,1-2H3,(H2,8,11,13).
What are the key properties of 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 199.28 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 19687029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).