[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate

C19H27N3O4S — CID 9122393

IUPAC[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N\NC(=S)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C19H27N3O4S/c1-12-7-5-6-8-15(12)21-19(27)22-20-11-14-9-16(24-3)18(26-13(2)23)17(10-14)25-4/h9-12,15H,5-8H2,1-4H3,(H2,21,22,27)/b20-11-/t12-,15-/m1/s1
InChIKeyYPUVZWVULFUEHO-LBPKFYEDSA-N
MW393.51 g/mol
LogP3.01
Rot. Bonds6

About [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate

[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate (PubChem CID 9122393) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate
PubChem CID9122393
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N\NC(=S)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C19H27N3O4S/c1-12-7-5-6-8-15(12)21-19(27)22-20-11-14-9-16(24-3)18(26-13(2)23)17(10-14)25-4/h9-12,15H,5-8H2,1-4H3,(H2,21,22,27)/b20-11-/t12-,15-/m1/s1
InChIKeyYPUVZWVULFUEHO-LBPKFYEDSA-N
XLogP3.01
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.01
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
[2-methoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 9122345
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9122275
1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122184
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9122032
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122126
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
CID 9122165
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 9122288

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate (CID 9122393) is [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate is COc1cc(/C=N\NC(=S)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate?
The InChIKey is YPUVZWVULFUEHO-LBPKFYEDSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-12-7-5-6-8-15(12)21-19(27)22-20-11-14-9-16(24-3)18(26-13(2)23)17(10-14)25-4/h9-12,15H,5-8H2,1-4H3,(H2,21,22,27)/b20-11-/t12-,15-/m1/s1.
What are the key properties of [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate?
[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate has a molecular weight of 393.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 9122393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).