1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea

C16H12N6S — CID 108782402

IUPAC1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea
SMILESN#Cc1cnn(-c2ccccn2)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C16H12N6S/c17-10-12-11-19-22(14-8-4-5-9-18-14)15(12)21-16(23)20-13-6-2-1-3-7-13/h1-9,11H,(H2,20,21,23)
InChIKeyPQQSUEAKDVCBIY-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.95
Rot. Bonds3

About 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea

1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea (PubChem CID 108782402) has the molecular formula C16H12N6S and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea
PubChem CID108782402
Molecular FormulaC16H12N6S
Molecular Weight320.38 g/mol
Exact Mass320.08
IUPAC Name1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea
SMILESN#Cc1cnn(-c2ccccn2)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C16H12N6S/c17-10-12-11-19-22(14-8-4-5-9-18-14)15(12)21-16(23)20-13-6-2-1-3-7-13/h1-9,11H,(H2,20,21,23)
InChIKeyPQQSUEAKDVCBIY-UHFFFAOYSA-N
XLogP2.95
TPSA78.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-ethylbutanamide
CID 108738040
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-methylbenzamide
CID 108738088
3-cyano-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)benzamide
CID 108738179
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 108760932
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-4-(dimethylamino)benzamide
CID 108738078
1-acetyl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)piperidine-4-carboxamide
CID 108738120
(E)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 108760966
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 108761002
3,6-dichloro-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-methoxybenzamide
CID 108738030
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108760984
methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 108738023
1-benzyl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108760980

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea?
The IUPAC name of 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea (CID 108782402) is 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea is N#Cc1cnn(-c2ccccn2)c1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea?
The InChIKey is PQQSUEAKDVCBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S/c17-10-12-11-19-22(14-8-4-5-9-18-14)15(12)21-16(23)20-13-6-2-1-3-7-13/h1-9,11H,(H2,20,21,23).
What are the key properties of 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea?
1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea has a molecular weight of 320.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea is sourced from PubChem (CID 108782402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).