2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid

C16H15N3O2S — CID 88772780

IUPAC2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid
SMILESCN(N=Cc1ccccc1C(=O)O)C(=S)Nc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-19(16(22)18-13-8-3-2-4-9-13)17-11-12-7-5-6-10-14(12)15(20)21/h2-11H,1H3,(H,18,22)(H,20,21)
InChIKeyFDVMEDCUMYXUHC-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.05
Rot. Bonds4

About 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid

2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 88772780) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid
PubChem CID88772780
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid
SMILESCN(N=Cc1ccccc1C(=O)O)C(=S)Nc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-19(16(22)18-13-8-3-2-4-9-13)17-11-12-7-5-6-10-14(12)15(20)21/h2-11H,1H3,(H,18,22)(H,20,21)
InChIKeyFDVMEDCUMYXUHC-UHFFFAOYSA-N
XLogP3.05
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.05
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

2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-[(Z)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylthiourea
CID 101014473
2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid
CID 175404290
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
N-[[2-[[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]phenyl]methylideneamino]-N-methylbenzenecarbothioamide
CID 74372775
2-[[(4-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 110840968
3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
CID 9174457
3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea
CID 134112858
1-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylurea
CID 10108132
1-[(E)-phenacylideneamino]-1,3-diphenylthiourea
CID 15176490
2-[(Z)-[[(2S)-2-hydroxypropanoyl]hydrazinylidene]methyl]benzoic acid
CID 5403628
1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea
CID 137176391

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid (CID 88772780) is 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid is CN(N=Cc1ccccc1C(=O)O)C(=S)Nc1ccccc1.
What is the InChIKey of 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is FDVMEDCUMYXUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-19(16(22)18-13-8-3-2-4-9-13)17-11-12-7-5-6-10-14(12)15(20)21/h2-11H,1H3,(H,18,22)(H,20,21).
What are the key properties of 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid?
2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 88772780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).