5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C19H29N3O4S — CID 57292402

IUPAC5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCCC1
InChIInChI=1S/C19H29N3O4S/c1-4-26-18(24)16-13(10-21-19(20)27)22-11(2)14(17(23)25-3)15(16)12-8-6-5-7-9-12/h12,14-15H,4-10H2,1-3H3,(H3,20,21,27)
InChIKeySSZBJJZKOZPGAS-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.10
Rot. Bonds6

About 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57292402) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57292402
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCCC1
InChIInChI=1S/C19H29N3O4S/c1-4-26-18(24)16-13(10-21-19(20)27)22-11(2)14(17(23)25-3)15(16)12-8-6-5-7-9-12/h12,14-15H,4-10H2,1-3H3,(H3,20,21,27)
InChIKeySSZBJJZKOZPGAS-UHFFFAOYSA-N
XLogP2.10
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 57292402) is 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCCC1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SSZBJJZKOZPGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-4-26-18(24)16-13(10-21-19(20)27)22-11(2)14(17(23)25-3)15(16)12-8-6-5-7-9-12/h12,14-15H,4-10H2,1-3H3,(H3,20,21,27).
What are the key properties of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclohexyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57292402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).