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

C9H15N5S — CID 3500979

IUPAC1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESS=C(Nc1ncn[nH]1)NC1CCCCC1
InChIInChI=1S/C9H15N5S/c15-9(13-8-10-6-11-14-8)12-7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,10,11,12,13,14,15)
InChIKeyYUVWFENTMUCIRZ-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.42
Rot. Bonds2

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

1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 3500979) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea
PubChem CID3500979
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESS=C(Nc1ncn[nH]1)NC1CCCCC1
InChIInChI=1S/C9H15N5S/c15-9(13-8-10-6-11-14-8)12-7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,10,11,12,13,14,15)
InChIKeyYUVWFENTMUCIRZ-UHFFFAOYSA-N
XLogP1.42
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.42
H-Bond Donors ≤ 53
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 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea (CID 3500979) is 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea is S=C(Nc1ncn[nH]1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea?
The InChIKey is YUVWFENTMUCIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c15-9(13-8-10-6-11-14-8)12-7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,10,11,12,13,14,15).
What are the key properties of 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea?
1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 225.32 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 3500979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).