3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea

C11H19N5S — CID 116508875

IUPAC3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
SMILESCN(Cc1ncn[nH]1)C(=S)NC1CCCCC1
InChIInChI=1S/C11H19N5S/c1-16(7-10-12-8-13-15-10)11(17)14-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyXYWXUHYYNABWTG-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.44
Rot. Bonds3

About 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea

3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea (PubChem CID 116508875) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
PubChem CID116508875
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
SMILESCN(Cc1ncn[nH]1)C(=S)NC1CCCCC1
InChIInChI=1S/C11H19N5S/c1-16(7-10-12-8-13-15-10)11(17)14-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyXYWXUHYYNABWTG-UHFFFAOYSA-N
XLogP1.44
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea (CID 116508875) is 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea is CN(Cc1ncn[nH]1)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
The InChIKey is XYWXUHYYNABWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-16(7-10-12-8-13-15-10)11(17)14-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,14,17)(H,12,13,15).
What are the key properties of 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea?
3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea has a molecular weight of 253.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea is sourced from PubChem (CID 116508875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).