4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide

C13H12N4S — CID 4551729

IUPAC4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(C=NNc2ccccn2)cc1
InChIInChI=1S/C13H12N4S/c14-13(18)11-6-4-10(5-7-11)9-16-17-12-3-1-2-8-15-12/h1-9H,(H2,14,18)(H,15,17)
InChIKeySXJQQCWOZONGSY-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.16
Rot. Bonds4

About 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide

4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide (PubChem CID 4551729) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide
PubChem CID4551729
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(C=NNc2ccccn2)cc1
InChIInChI=1S/C13H12N4S/c14-13(18)11-6-4-10(5-7-11)9-16-17-12-3-1-2-8-15-12/h1-9H,(H2,14,18)(H,15,17)
InChIKeySXJQQCWOZONGSY-UHFFFAOYSA-N
XLogP2.16
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide
CID 54604425
4-[(pyridin-2-ylhydrazinylidene)methyl]benzonitrile
CID 4529137
N-[(3,4-dichlorophenyl)methylideneamino]pyridin-2-amine
CID 3937585
N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]pyridin-2-amine
CID 110505657
N-[(Z)-1H-pyrrol-2-ylmethylideneamino]pyridin-2-amine
CID 136809709
2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 135439965
2-methoxy-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 3709889
1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
CID 5367275
2-ethoxy-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 3384370
3-chloro-5-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzene-1,2-diol
CID 135747793
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 5008756
N-[(4-bromo-3-nitrophenyl)methylideneamino]pyridin-2-amine
CID 84888865

Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide (CID 4551729) is 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide is NC(=S)c1ccc(C=NNc2ccccn2)cc1.
What is the InChIKey of 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide?
The InChIKey is SXJQQCWOZONGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-13(18)11-6-4-10(5-7-11)9-16-17-12-3-1-2-8-15-12/h1-9H,(H2,14,18)(H,15,17).
What are the key properties of 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide?
4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide has a molecular weight of 256.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide is sourced from PubChem (CID 4551729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).