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

C16H22N4O2S — CID 19009699

IUPACethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)NC(C)=C(C#N)C1C1CCC1
InChIInChI=1S/C16H22N4O2S/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)
InChIKeyBTCJPCMYCXVEOG-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.45
Rot. Bonds5

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

ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19009699) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID19009699
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Nameethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)NC(C)=C(C#N)C1C1CCC1
InChIInChI=1S/C16H22N4O2S/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)
InChIKeyBTCJPCMYCXVEOG-UHFFFAOYSA-N
XLogP1.45
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 19009699) is ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CNC(N)=S)NC(C)=C(C#N)C1C1CCC1.
What is the InChIKey of ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BTCJPCMYCXVEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/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).
What are the key properties of ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 334.45 g/mol, XLogP of 1.45, 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 is sourced from PubChem (CID 19009699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).