[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C20H23N3O3S2 — CID 2387396

IUPAC[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=S)NC2CCCCC2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C20H23N3O3S2/c1-25-17-12-14(9-10-16(17)26-19(24)18-8-5-11-28-18)13-21-23-20(27)22-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H2,22,23,27)
InChIKeyMEOOFFCBIQSGLA-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.11
Rot. Bonds6

About [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 2387396) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID2387396
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=S)NC2CCCCC2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C20H23N3O3S2/c1-25-17-12-14(9-10-16(17)26-19(24)18-8-5-11-28-18)13-21-23-20(27)22-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H2,22,23,27)
InChIKeyMEOOFFCBIQSGLA-UHFFFAOYSA-N
XLogP4.11
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 2387396) is [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C=NNC(=S)NC2CCCCC2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is MEOOFFCBIQSGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-25-17-12-14(9-10-16(17)26-19(24)18-8-5-11-28-18)13-21-23-20(27)22-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H2,22,23,27).
What are the key properties of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 417.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2387396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).