2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate

C20H22N3O4S- — CID 8979058

IUPAC2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=S)Nc2ccc(C(C)C)cc2)c(C(=O)[O-])c1OC
InChIInChI=1S/C20H23N3O4S/c1-12(2)13-5-8-15(9-6-13)22-20(28)23-21-11-14-7-10-16(26-3)18(27-4)17(14)19(24)25/h5-12H,1-4H3,(H,24,25)(H2,22,23,28)/p-1/b21-11-
InChIKeyYAUHAVMWPZPUQG-NHDPSOOVSA-M
MW400.48 g/mol
LogP2.51
Rot. Bonds7

About 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate

2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate (PubChem CID 8979058) has the molecular formula C20H22N3O4S- and a molecular weight of 400.48 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
PubChem CID8979058
Molecular FormulaC20H22N3O4S-
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=S)Nc2ccc(C(C)C)cc2)c(C(=O)[O-])c1OC
InChIInChI=1S/C20H23N3O4S/c1-12(2)13-5-8-15(9-6-13)22-20(28)23-21-11-14-7-10-16(26-3)18(27-4)17(14)19(24)25/h5-12H,1-4H3,(H,24,25)(H2,22,23,28)/p-1/b21-11-
InChIKeyYAUHAVMWPZPUQG-NHDPSOOVSA-M
XLogP2.51
TPSA95.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 8978984
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
6-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 4519390
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate
CID 8979284
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
6-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 8979033
1-(4-propan-2-ylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
CID 9157926
N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 18292993
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5331566

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate (CID 8979058) is 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate is COc1ccc(/C=N\NC(=S)Nc2ccc(C(C)C)cc2)c(C(=O)[O-])c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate?
The InChIKey is YAUHAVMWPZPUQG-NHDPSOOVSA-M. The full InChI is InChI=1S/C20H23N3O4S/c1-12(2)13-5-8-15(9-6-13)22-20(28)23-21-11-14-7-10-16(26-3)18(27-4)17(14)19(24)25/h5-12H,1-4H3,(H,24,25)(H2,22,23,28)/p-1/b21-11-.
What are the key properties of 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate?
2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate has a molecular weight of 400.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate is sourced from PubChem (CID 8979058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).