1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea

C13H12N4S — CID 5367275

IUPAC1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
SMILESS=C(N/N=C\c1ccccc1)Nc1ccccn1
InChIInChI=1S/C13H12N4S/c18-13(16-12-8-4-5-9-14-12)17-15-10-11-6-2-1-3-7-11/h1-10H,(H2,14,16,17,18)/b15-10-
InChIKeyQGFYQRNVIRGUJM-GDNBJRDFSA-N
MW256.33 g/mol
LogP2.40
Rot. Bonds3

About 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea

1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea (PubChem CID 5367275) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
PubChem CID5367275
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
SMILESS=C(N/N=C\c1ccccc1)Nc1ccccn1
InChIInChI=1S/C13H12N4S/c18-13(16-12-8-4-5-9-14-12)17-15-10-11-6-2-1-3-7-11/h1-10H,(H2,14,16,17,18)/b15-10-
InChIKeyQGFYQRNVIRGUJM-GDNBJRDFSA-N
XLogP2.40
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297
2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-pyridin-2-yl-2-sulfanylideneacetamide
CID 135938483
1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide
CID 4551729
pyridin-2-ylthiourea
CID 1490491

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea?
The IUPAC name of 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea (CID 5367275) is 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea is S=C(N/N=C\c1ccccc1)Nc1ccccn1.
What is the InChIKey of 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea?
The InChIKey is QGFYQRNVIRGUJM-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H12N4S/c18-13(16-12-8-4-5-9-14-12)17-15-10-11-6-2-1-3-7-11/h1-10H,(H2,14,16,17,18)/b15-10-.
What are the key properties of 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea?
1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea has a molecular weight of 256.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea is sourced from PubChem (CID 5367275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).