1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C20H30N4O2S — CID 1299846

IUPAC1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1
InChIInChI=1S/C20H30N4O2S/c1-2-26-17-8-6-16(7-9-17)22-19(27)23-14-10-20(11-15-23,18(21)25)24-12-4-3-5-13-24/h6-9H,2-5,10-15H2,1H3,(H2,21,25)(H,22,27)
InChIKeyJEEXXDQNZCSNHW-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.59
Rot. Bonds5

About 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 1299846) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID1299846
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1
InChIInChI=1S/C20H30N4O2S/c1-2-26-17-8-6-16(7-9-17)22-19(27)23-14-10-20(11-15-23,18(21)25)24-12-4-3-5-13-24/h6-9H,2-5,10-15H2,1H3,(H2,21,25)(H,22,27)
InChIKeyJEEXXDQNZCSNHW-UHFFFAOYSA-N
XLogP2.59
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
N-(4-ethoxyphenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 2976563
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
CID 8615655
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43076775
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9238778
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
N-(4-ethoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942054
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 17091059
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 1299846) is 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide is CCOc1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is JEEXXDQNZCSNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-2-26-17-8-6-16(7-9-17)22-19(27)23-14-10-20(11-15-23,18(21)25)24-12-4-3-5-13-24/h6-9H,2-5,10-15H2,1H3,(H2,21,25)(H,22,27).
What are the key properties of 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 1299846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).