1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

C21H25N3O2S — CID 9239016

IUPAC1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-2-15-6-5-7-17(14-15)22-21(27)24-12-10-16(11-13-24)20(26)23-18-8-3-4-9-19(18)25/h3-9,14,16,25H,2,10-13H2,1H3,(H,22,27)(H,23,26)
InChIKeyIASBLXRMKWNQOO-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.00
Rot. Bonds4

About 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 9239016) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
PubChem CID9239016
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-2-15-6-5-7-17(14-15)22-21(27)24-12-10-16(11-13-24)20(26)23-18-8-3-4-9-19(18)25/h3-9,14,16,25H,2,10-13H2,1H3,(H,22,27)(H,23,26)
InChIKeyIASBLXRMKWNQOO-UHFFFAOYSA-N
XLogP4.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9238778
1-(cyclopropanecarbonyl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 26880034
N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 9238854
1-(2,2-dimethylpropanoyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18126290
N-(3-ethylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390668
N-(3-ethylphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384741
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
3-(cyclopropanecarbonylamino)-N-(3-ethylphenyl)benzamide
CID 32736931
1-[2-(4-benzylpiperazin-1-yl)acetyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112822850
N-(3-ethylphenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26795871
(3R)-N-(3-ethylphenyl)-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 94082707
N-(3-ethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 23763777

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (CID 9239016) is 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is CCc1cccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)c1.
What is the InChIKey of 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The InChIKey is IASBLXRMKWNQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-15-6-5-7-17(14-15)22-21(27)24-12-10-16(11-13-24)20(26)23-18-8-3-4-9-19(18)25/h3-9,14,16,25H,2,10-13H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 9239016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).