(5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride

C17H25ClN4O2S — CID 135678183

IUPAC(5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
SMILESCCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C#N)C1C1CCCC1.[Cl-]
InChIInChI=1S/C17H24N4O2S.ClH/c1-3-23-16(22)15-13(9-20-17(19)24)21-10(2)12(8-18)14(15)11-6-4-5-7-11;/h11,14,21H,3-7,9H2,1-2H3,(H3,19,20,24);1H
InChIKeyWSKSZXLGOYSBDD-UHFFFAOYSA-N
MW384.93 g/mol
LogP-1.87
Rot. Bonds5

About (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride

(5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride (PubChem CID 135678183) has the molecular formula C17H25ClN4O2S and a molecular weight of 384.93 g/mol. Its IUPAC name is (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride.

Molecular Properties

Compound Name(5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
PubChem CID135678183
Molecular FormulaC17H25ClN4O2S
Molecular Weight384.93 g/mol
Exact Mass384.14
IUPAC Name(5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
SMILESCCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C#N)C1C1CCCC1.[Cl-]
InChIInChI=1S/C17H24N4O2S.ClH/c1-3-23-16(22)15-13(9-20-17(19)24)21-10(2)12(8-18)14(15)11-6-4-5-7-11;/h11,14,21H,3-7,9H2,1-2H3,(H3,19,20,24);1H
InChIKeyWSKSZXLGOYSBDD-UHFFFAOYSA-N
XLogP-1.87
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 5-1.87
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 (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The IUPAC name of (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride (CID 135678183) is (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride.
What is the SMILES notation for (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The canonical SMILES for (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride is CCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C#N)C1C1CCCC1.[Cl-].
What is the InChIKey of (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The InChIKey is WSKSZXLGOYSBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.ClH/c1-3-23-16(22)15-13(9-20-17(19)24)21-10(2)12(8-18)14(15)11-6-4-5-7-11;/h11,14,21H,3-7,9H2,1-2H3,(H3,19,20,24);1H.
What are the key properties of (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
(5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride has a molecular weight of 384.93 g/mol, XLogP of -1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-4-cyclopentyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride is sourced from PubChem (CID 135678183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).