ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride

C16H23ClN4O2S — CID 173345433

IUPACethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(CNC(N)=S)NC(C)=C(C#N)C1C1CCC1.Cl
InChIInChI=1S/C16H22N4O2S.ClH/c1-3-22-15(21)14-12(8-19-16(18)23)20-9(2)11(7-17)13(14)10-5-4-6-10;/h10,13,20H,3-6,8H2,1-2H3,(H3,18,19,23);1H
InChIKeyOYVPXPHTFSHXPQ-UHFFFAOYSA-N
MW370.91 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride

ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride (PubChem CID 173345433) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride
PubChem CID173345433
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC Nameethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(CNC(N)=S)NC(C)=C(C#N)C1C1CCC1.Cl
InChIInChI=1S/C16H22N4O2S.ClH/c1-3-22-15(21)14-12(8-19-16(18)23)20-9(2)11(7-17)13(14)10-5-4-6-10;/h10,13,20H,3-6,8H2,1-2H3,(H3,18,19,23);1H
InChIKeyOYVPXPHTFSHXPQ-UHFFFAOYSA-N
XLogP1.88
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-[(carbamothioylamino)methyl]-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 173345527
ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
CID 173342495
ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19374805
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67787426
5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22857133
ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 70946345
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate
CID 15396822
ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19823417
ethyl (3R,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363281
ethyl (3S,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363284
ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
CID 15050377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride (CID 173345433) is ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride is CCOC(=O)C1=C(CNC(N)=S)NC(C)=C(C#N)C1C1CCC1.Cl.
What is the InChIKey of ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride?
The InChIKey is OYVPXPHTFSHXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.ClH/c1-3-22-15(21)14-12(8-19-16(18)23)20-9(2)11(7-17)13(14)10-5-4-6-10;/h10,13,20H,3-6,8H2,1-2H3,(H3,18,19,23);1H.
What are the key properties of ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride?
ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride has a molecular weight of 370.91 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 173345433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).