4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

C17H17N3O4S — CID 126193703

IUPAC4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N\NC(N)=S)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17N3O4S/c1-23-14-4-2-3-13(9-19-20-17(18)25)15(14)24-10-11-5-7-12(8-6-11)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H3,18,20,25)/b19-9-
InChIKeyQOSDDFKWRSTGKK-OCKHKDLRSA-N
MW359.41 g/mol
LogP2.14
Rot. Bonds7

About 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126193703) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126193703
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N\NC(N)=S)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17N3O4S/c1-23-14-4-2-3-13(9-19-20-17(18)25)15(14)24-10-11-5-7-12(8-6-11)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H3,18,20,25)/b19-9-
InChIKeyQOSDDFKWRSTGKK-OCKHKDLRSA-N
XLogP2.14
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
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'}

Analyze 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
CID 71669999
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535031
4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193597
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126193703) is 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=N\NC(N)=S)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is QOSDDFKWRSTGKK-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-23-14-4-2-3-13(9-19-20-17(18)25)15(14)24-10-11-5-7-12(8-6-11)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H3,18,20,25)/b19-9-.
What are the key properties of 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 359.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).