[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium

C19H30N3O2S+ — CID 4603487

IUPAC[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC([NH+](C)C(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O2S/c1-5-24-18(23)15-6-8-16(9-7-15)20-19(25)22-12-10-17(11-13-22)21(4)14(2)3/h6-9,14,17H,5,10-13H2,1-4H3,(H,20,25)/p+1
InChIKeyQSWCVSGVNKNHAR-UHFFFAOYSA-O
MW364.54 g/mol
LogP1.95
Rot. Bonds5

About [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium

[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium (PubChem CID 4603487) has the molecular formula C19H30N3O2S+ and a molecular weight of 364.54 g/mol. Its IUPAC name is [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium.

Molecular Properties

Compound Name[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
PubChem CID4603487
Molecular FormulaC19H30N3O2S+
Molecular Weight364.54 g/mol
Exact Mass364.21
IUPAC Name[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC([NH+](C)C(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O2S/c1-5-24-18(23)15-6-8-16(9-7-15)20-19(25)22-12-10-17(11-13-22)21(4)14(2)3/h6-9,14,17H,5,10-13H2,1-4H3,(H,20,25)/p+1
InChIKeyQSWCVSGVNKNHAR-UHFFFAOYSA-O
XLogP1.95
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
CID 2979797
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008394
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
CID 46373049
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396

Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium?
The IUPAC name of [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium (CID 4603487) is [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium.
What is the SMILES notation for [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium?
The canonical SMILES for [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium is CCOC(=O)c1ccc(NC(=S)N2CCC([NH+](C)C(C)C)CC2)cc1.
What is the InChIKey of [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium?
The InChIKey is QSWCVSGVNKNHAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O2S/c1-5-24-18(23)15-6-8-16(9-7-15)20-19(25)22-12-10-17(11-13-22)21(4)14(2)3/h6-9,14,17H,5,10-13H2,1-4H3,(H,20,25)/p+1.
What are the key properties of [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium?
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium has a molecular weight of 364.54 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium is sourced from PubChem (CID 4603487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).