2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate

C16H20N3O5S- — CID 8979284

IUPAC2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(C(=O)[O-])c1OC
InChIInChI=1S/C16H21N3O5S/c1-22-12-6-5-10(13(15(20)21)14(12)23-2)8-18-19-16(25)17-9-11-4-3-7-24-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,20,21)(H2,17,19,25)/p-1/b18-8-/t11-/m0/s1
InChIKeyKQQQQMNXFAFKSR-LJZVVVFJSA-M
MW366.42 g/mol
LogP0.04
Rot. Bonds7

About 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate

2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate (PubChem CID 8979284) has the molecular formula C16H20N3O5S- and a molecular weight of 366.42 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate
PubChem CID8979284
Molecular FormulaC16H20N3O5S-
Molecular Weight366.42 g/mol
Exact Mass366.11
IUPAC Name2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(C(=O)[O-])c1OC
InChIInChI=1S/C16H21N3O5S/c1-22-12-6-5-10(13(15(20)21)14(12)23-2)8-18-19-16(25)17-9-11-4-3-7-24-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,20,21)(H2,17,19,25)/p-1/b18-8-/t11-/m0/s1
InChIKeyKQQQQMNXFAFKSR-LJZVVVFJSA-M
XLogP0.04
TPSA104.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
CID 3888767
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
[2-methoxy-4-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 8900780
2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
CID 8979058
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate (CID 8979284) is 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate is COc1ccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(C(=O)[O-])c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate?
The InChIKey is KQQQQMNXFAFKSR-LJZVVVFJSA-M. The full InChI is InChI=1S/C16H21N3O5S/c1-22-12-6-5-10(13(15(20)21)14(12)23-2)8-18-19-16(25)17-9-11-4-3-7-24-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,20,21)(H2,17,19,25)/p-1/b18-8-/t11-/m0/s1.
What are the key properties of 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate?
2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate is sourced from PubChem (CID 8979284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).