1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea

C14H18N6S — CID 134156810

IUPAC1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESS=C(Nc1cc(-n2cccn2)ncn1)NC1CCCCC1
InChIInChI=1S/C14H18N6S/c21-14(18-11-5-2-1-3-6-11)19-12-9-13(16-10-15-12)20-8-4-7-17-20/h4,7-11H,1-3,5-6H2,(H2,15,16,18,19,21)
InChIKeyXBMSRQIZRBHZTM-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.28
Rot. Bonds3

About 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea

1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (PubChem CID 134156810) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
PubChem CID134156810
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESS=C(Nc1cc(-n2cccn2)ncn1)NC1CCCCC1
InChIInChI=1S/C14H18N6S/c21-14(18-11-5-2-1-3-6-11)19-12-9-13(16-10-15-12)20-8-4-7-17-20/h4,7-11H,1-3,5-6H2,(H2,15,16,18,19,21)
InChIKeyXBMSRQIZRBHZTM-UHFFFAOYSA-N
XLogP2.28
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (CID 134156810) is 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is S=C(Nc1cc(-n2cccn2)ncn1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The InChIKey is XBMSRQIZRBHZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c21-14(18-11-5-2-1-3-6-11)19-12-9-13(16-10-15-12)20-8-4-7-17-20/h4,7-11H,1-3,5-6H2,(H2,15,16,18,19,21).
What are the key properties of 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea has a molecular weight of 302.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 134156810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).