2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid

C19H21N3O3S — CID 9256110

IUPAC2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(NC(=S)N/N=C\c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-13(2)15-5-7-16(8-6-15)21-19(26)22-20-11-14-3-9-17(10-4-14)25-12-18(23)24/h3-11,13H,12H2,1-2H3,(H,23,24)(H2,21,22,26)/b20-11-
InChIKeyGDMLBEAPVLBNAY-JAIQZWGSSA-N
MW371.46 g/mol
LogP3.59
Rot. Bonds7

About 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 9256110) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID9256110
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(NC(=S)N/N=C\c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-13(2)15-5-7-16(8-6-15)21-19(26)22-20-11-14-3-9-17(10-4-14)25-12-18(23)24/h3-11,13H,12H2,1-2H3,(H,23,24)(H2,21,22,26)/b20-11-
InChIKeyGDMLBEAPVLBNAY-JAIQZWGSSA-N
XLogP3.59
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.59
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

4-[(E)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190230
N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 38052244
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 5420731
N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 18292993
2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989723
2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 19190689
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6378500
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126259031
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4635544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid (CID 9256110) is 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid is CC(C)c1ccc(NC(=S)N/N=C\c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is GDMLBEAPVLBNAY-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13(2)15-5-7-16(8-6-15)21-19(26)22-20-11-14-3-9-17(10-4-14)25-12-18(23)24/h3-11,13H,12H2,1-2H3,(H,23,24)(H2,21,22,26)/b20-11-.
What are the key properties of 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 371.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 9256110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).