methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate

C15H14N4O2S — CID 728286

IUPACmethyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NN=Cc2cccnc2)c1
InChIInChI=1S/C15H14N4O2S/c1-21-14(20)12-5-2-6-13(8-12)18-15(22)19-17-10-11-4-3-7-16-9-11/h2-10H,1H3,(H2,18,19,22)
InChIKeyITRDEYPSPJXWPT-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate

methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate (PubChem CID 728286) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
PubChem CID728286
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Namemethyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NN=Cc2cccnc2)c1
InChIInChI=1S/C15H14N4O2S/c1-21-14(20)12-5-2-6-13(8-12)18-15(22)19-17-10-11-4-3-7-16-9-11/h2-10H,1H3,(H2,18,19,22)
InChIKeyITRDEYPSPJXWPT-UHFFFAOYSA-N
XLogP2.19
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.19
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

methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
CID 1270917
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
1-(2,3-dimethylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
CID 6251019
1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
CID 5025380
3-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzoic acid
CID 6110649
methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769997
methyl 3-(4-pyridin-3-ylanilino)benzoate
CID 164589559
[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 18275337
3-methoxy-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]benzamide
CID 6881848
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
methyl 3-(pyrazine-2-carbonylamino)benzoate
CID 862107

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate (CID 728286) is methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NN=Cc2cccnc2)c1.
What is the InChIKey of methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate?
The InChIKey is ITRDEYPSPJXWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-21-14(20)12-5-2-6-13(8-12)18-15(22)19-17-10-11-4-3-7-16-9-11/h2-10H,1H3,(H2,18,19,22).
What are the key properties of methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate?
methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate has a molecular weight of 314.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate is sourced from PubChem (CID 728286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).