2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid

C21H33N3O2S — CID 3992206

IUPAC2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1C(=O)O
InChIInChI=1S/C21H33N3O2S/c1-2-3-4-5-6-7-8-9-10-13-16-22-21(27)24-23-17-18-14-11-12-15-19(18)20(25)26/h11-12,14-15,17H,2-10,13,16H2,1H3,(H,25,26)(H2,22,24,27)
InChIKeyGDRUPLBFCZJQAB-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.10
Rot. Bonds14

About 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid

2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid (PubChem CID 3992206) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
PubChem CID3992206
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1C(=O)O
InChIInChI=1S/C21H33N3O2S/c1-2-3-4-5-6-7-8-9-10-13-16-22-21(27)24-23-17-18-14-11-12-15-19(18)20(25)26/h11-12,14-15,17H,2-10,13,16H2,1H3,(H,25,26)(H2,22,24,27)
InChIKeyGDRUPLBFCZJQAB-UHFFFAOYSA-N
XLogP5.10
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
CID 4532382
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid
CID 51047598
methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 9215995
2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
CID 6892960

Frequently Asked Questions

What is the IUPAC name of 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid (CID 3992206) is 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid is CCCCCCCCCCCCNC(=S)NN=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The InChIKey is GDRUPLBFCZJQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-2-3-4-5-6-7-8-9-10-13-16-22-21(27)24-23-17-18-14-11-12-15-19(18)20(25)26/h11-12,14-15,17H,2-10,13,16H2,1H3,(H,25,26)(H2,22,24,27).
What are the key properties of 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid?
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid has a molecular weight of 391.58 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 3992206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).