2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid

C16H21N3O3S — CID 16748721

IUPAC2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
SMILESCOc1cccc(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O
InChIInChI=1S/C16H21N3O3S/c1-22-13-9-5-6-11(14(13)15(20)21)10-17-19-16(23)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,20,21)(H2,18,19,23)/b17-10+
InChIKeyWSFYYHJCVSLPGX-LICLKQGHSA-N
MW335.43 g/mol
LogP2.52
Rot. Bonds5

About 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid

2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid (PubChem CID 16748721) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
PubChem CID16748721
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
SMILESCOc1cccc(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O
InChIInChI=1S/C16H21N3O3S/c1-22-13-9-5-6-11(14(13)15(20)21)10-17-19-16(23)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,20,21)(H2,18,19,23)/b17-10+
InChIKeyWSFYYHJCVSLPGX-LICLKQGHSA-N
XLogP2.52
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
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

1-cyclohexyl-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135676379
1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1-cyclohexyl-3-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536885
1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
CID 110534061
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 16748618
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 135532188
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid?
The IUPAC name of 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid (CID 16748721) is 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid.
What is the SMILES notation for 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid?
The canonical SMILES for 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid is COc1cccc(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O.
What is the InChIKey of 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid?
The InChIKey is WSFYYHJCVSLPGX-LICLKQGHSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-22-13-9-5-6-11(14(13)15(20)21)10-17-19-16(23)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,20,21)(H2,18,19,23)/b17-10+.
What are the key properties of 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid?
2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid has a molecular weight of 335.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid is sourced from PubChem (CID 16748721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).