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

C18H27ClN4O2S — CID 135678184

IUPAC(5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
SMILESCCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C#N)C1C1CCCCC1.[Cl-]
InChIInChI=1S/C18H26N4O2S.ClH/c1-3-24-17(23)16-14(10-21-18(20)25)22-11(2)13(9-19)15(16)12-7-5-4-6-8-12;/h12,15,22H,3-8,10H2,1-2H3,(H3,20,21,25);1H
InChIKeyQANJSOYZLOVLQQ-UHFFFAOYSA-N
MW398.96 g/mol
LogP-1.48
Rot. Bonds5

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

(5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride (PubChem CID 135678184) has the molecular formula C18H27ClN4O2S and a molecular weight of 398.96 g/mol. Its IUPAC name is (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride.

Molecular Properties

Compound Name(5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
PubChem CID135678184
Molecular FormulaC18H27ClN4O2S
Molecular Weight398.96 g/mol
Exact Mass398.15
IUPAC Name(5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
SMILESCCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C#N)C1C1CCCCC1.[Cl-]
InChIInChI=1S/C18H26N4O2S.ClH/c1-3-24-17(23)16-14(10-21-18(20)25)22-11(2)13(9-19)15(16)12-7-5-4-6-8-12;/h12,15,22H,3-8,10H2,1-2H3,(H3,20,21,25);1H
InChIKeyQANJSOYZLOVLQQ-UHFFFAOYSA-N
XLogP-1.48
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 5-1.48
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-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The IUPAC name of (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride (CID 135678184) is (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride.
What is the SMILES notation for (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The canonical SMILES for (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride is CCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C#N)C1C1CCCCC1.[Cl-].
What is the InChIKey of (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The InChIKey is QANJSOYZLOVLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.ClH/c1-3-24-17(23)16-14(10-21-18(20)25)22-11(2)13(9-19)15(16)12-7-5-4-6-8-12;/h12,15,22H,3-8,10H2,1-2H3,(H3,20,21,25);1H.
What are the key properties of (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
(5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride has a molecular weight of 398.96 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-4-cyclohexyl-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride is sourced from PubChem (CID 135678184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).