[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea

C16H14N6S — CID 6899059

IUPAC[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C16H14N6S/c17-16(23)20-19-10-13-11-22(14-6-2-1-3-7-14)21-15(13)12-5-4-8-18-9-12/h1-11H,(H3,17,20,23)/b19-10+
InChIKeyWYJCBSDNIANXRY-VXLYETTFSA-N
MW322.40 g/mol
LogP2.10
Rot. Bonds4

About [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea

[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 6899059) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID6899059
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C16H14N6S/c17-16(23)20-19-10-13-11-22(14-6-2-1-3-7-14)21-15(13)12-5-4-8-18-9-12/h1-11H,(H3,17,20,23)/b19-10+
InChIKeyWYJCBSDNIANXRY-VXLYETTFSA-N
XLogP2.10
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 12106168
GW-6604
CID 9861063
3-(1H-pyrazol-5-yl)pyridine
CID 7074967
5-Pyridin-3-yl-2H-pyrazol-3-ylamine
CID 7446899
4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine
CID 3575503
2-(4-fluorophenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 9858084
3-(4-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile
CID 9881352
(3-(pyridin-3-yl)-1H-pyrazol-5-yl)methanamine
CID 11993870
1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
4-[3-(4-fluorophenyl)-5-(3-phenylpropyl)-1H-pyrazol-4-yl]pyridine
CID 24821653
[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]urea
CID 6895242
2-(1-Isoquinolinylmethylene)hydrazinecarbothioamide
CID 5874389

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea (CID 6899059) is [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is WYJCBSDNIANXRY-VXLYETTFSA-N. The full InChI is InChI=1S/C16H14N6S/c17-16(23)20-19-10-13-11-22(14-6-2-1-3-7-14)21-15(13)12-5-4-8-18-9-12/h1-11H,(H3,17,20,23)/b19-10+.
What are the key properties of [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 322.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 6899059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).