1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea

C13H19N3S — CID 2987777

IUPAC1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C13H19N3S/c1-10-6-5-9-12(14-10)16-13(17)15-11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H2,14,15,16,17)
InChIKeyHDQNADUBSRAMAH-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.01
Rot. Bonds2

About 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea

1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 2987777) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID2987777
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C13H19N3S/c1-10-6-5-9-12(14-10)16-13(17)15-11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H2,14,15,16,17)
InChIKeyHDQNADUBSRAMAH-UHFFFAOYSA-N
XLogP3.01
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea (CID 2987777) is 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is HDQNADUBSRAMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-6-5-9-12(14-10)16-13(17)15-11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea?
1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 249.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 2987777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).