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

C19H30ClN3O4S — CID 135678185

IUPAC(4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
SMILESCCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C(=O)OC)C1C1CCCCC1.[Cl-]
InChIInChI=1S/C19H29N3O4S.ClH/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;/h12,15,22H,4-10H2,1-3H3,(H3,20,21,27);1H
InChIKeyHPWHOYUUDYMKSA-UHFFFAOYSA-N
MW431.99 g/mol
LogP-1.83
Rot. Bonds6

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

(4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride (PubChem CID 135678185) has the molecular formula C19H30ClN3O4S and a molecular weight of 431.99 g/mol. Its IUPAC name is (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride.

Molecular Properties

Compound Name(4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
PubChem CID135678185
Molecular FormulaC19H30ClN3O4S
Molecular Weight431.99 g/mol
Exact Mass431.16
IUPAC Name(4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride
SMILESCCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C(=O)OC)C1C1CCCCC1.[Cl-]
InChIInChI=1S/C19H29N3O4S.ClH/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;/h12,15,22H,4-10H2,1-3H3,(H3,20,21,27);1H
InChIKeyHPWHOYUUDYMKSA-UHFFFAOYSA-N
XLogP-1.83
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
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 (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The IUPAC name of (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride (CID 135678185) is (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride.
What is the SMILES notation for (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The canonical SMILES for (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride is CCOC(=O)C1=C(CNC([NH3+])=S)NC(C)=C(C(=O)OC)C1C1CCCCC1.[Cl-].
What is the InChIKey of (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
The InChIKey is HPWHOYUUDYMKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S.ClH/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;/h12,15,22H,4-10H2,1-3H3,(H3,20,21,27);1H.
What are the key properties of (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride?
(4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride has a molecular weight of 431.99 g/mol, XLogP of -1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl)methylcarbamothioylazanium chloride is sourced from PubChem (CID 135678185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).