methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate

C16H20N4O2S — CID 98104491

IUPACmethyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(/C=N\NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cn1C
InChIInChI=1S/C16H20N4O2S/c1-20-9-11(7-14(20)15(21)22-2)8-17-19-16(23)18-13-6-10-3-4-12(13)5-10/h3-4,7-10,12-13H,5-6H2,1-2H3,(H2,18,19,23)/b17-8-/t10-,12-,13-/m0/s1
InChIKeyODOIFLMMVCMXRY-VQTXHJDTSA-N
MW332.43 g/mol
LogP1.57
Rot. Bonds4

About methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate

methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate (PubChem CID 98104491) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
PubChem CID98104491
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namemethyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(/C=N\NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cn1C
InChIInChI=1S/C16H20N4O2S/c1-20-9-11(7-14(20)15(21)22-2)8-17-19-16(23)18-13-6-10-3-4-12(13)5-10/h3-4,7-10,12-13H,5-6H2,1-2H3,(H2,18,19,23)/b17-8-/t10-,12-,13-/m0/s1
InChIKeyODOIFLMMVCMXRY-VQTXHJDTSA-N
XLogP1.57
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate (CID 98104491) is methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(/C=N\NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cn1C.
What is the InChIKey of methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is ODOIFLMMVCMXRY-VQTXHJDTSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-20-9-11(7-14(20)15(21)22-2)8-17-19-16(23)18-13-6-10-3-4-12(13)5-10/h3-4,7-10,12-13H,5-6H2,1-2H3,(H2,18,19,23)/b17-8-/t10-,12-,13-/m0/s1.
What are the key properties of methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 98104491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).