1-(6-methyl-2-pyridinyl)-3-phenylthiourea

C13H13N3S — CID 835930

IUPAC1-(6-methyl-2-pyridinyl)-3-phenylthiourea
SMILESCc1cccc(NC(=S)Nc2ccccc2)n1
InChIInChI=1S/C13H13N3S/c1-10-6-5-9-12(14-10)16-13(17)15-11-7-3-2-4-8-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyYUPYXUCWTPFZAN-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.20
Rot. Bonds2

About 1-(6-methyl-2-pyridinyl)-3-phenylthiourea

1-(6-methyl-2-pyridinyl)-3-phenylthiourea (PubChem CID 835930) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-phenylthiourea
PubChem CID835930
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name1-(6-methyl-2-pyridinyl)-3-phenylthiourea
SMILESCc1cccc(NC(=S)Nc2ccccc2)n1
InChIInChI=1S/C13H13N3S/c1-10-6-5-9-12(14-10)16-13(17)15-11-7-3-2-4-8-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyYUPYXUCWTPFZAN-UHFFFAOYSA-N
XLogP3.20
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.20
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-(6-methyl-2-pyridinyl)-3-phenylthiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-phenylthiourea (CID 835930) is 1-(6-methyl-2-pyridinyl)-3-phenylthiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-phenylthiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-phenylthiourea is Cc1cccc(NC(=S)Nc2ccccc2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-phenylthiourea?
The InChIKey is YUPYXUCWTPFZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-10-6-5-9-12(14-10)16-13(17)15-11-7-3-2-4-8-11/h2-9H,1H3,(H2,14,15,16,17).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-phenylthiourea?
1-(6-methyl-2-pyridinyl)-3-phenylthiourea has a molecular weight of 243.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-phenylthiourea is sourced from PubChem (CID 835930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).