1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea

C20H28ClN3OS — CID 4230775

IUPAC1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea
SMILESCC(=O)N1CCC(N(C(=S)Nc2cccc(Cl)c2)C2CCCCC2)CC1
InChIInChI=1S/C20H28ClN3OS/c1-15(25)23-12-10-19(11-13-23)24(18-8-3-2-4-9-18)20(26)22-17-7-5-6-16(21)14-17/h5-7,14,18-19H,2-4,8-13H2,1H3,(H,22,26)
InChIKeyGRUZDVNDLDDBPS-UHFFFAOYSA-N
MW393.98 g/mol
LogP4.68
Rot. Bonds3

About 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea

1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea (PubChem CID 4230775) has the molecular formula C20H28ClN3OS and a molecular weight of 393.98 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea
PubChem CID4230775
Molecular FormulaC20H28ClN3OS
Molecular Weight393.98 g/mol
Exact Mass393.16
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea
SMILESCC(=O)N1CCC(N(C(=S)Nc2cccc(Cl)c2)C2CCCCC2)CC1
InChIInChI=1S/C20H28ClN3OS/c1-15(25)23-12-10-19(11-13-23)24(18-8-3-2-4-9-18)20(26)22-17-7-5-6-16(21)14-17/h5-7,14,18-19H,2-4,8-13H2,1H3,(H,22,26)
InChIKeyGRUZDVNDLDDBPS-UHFFFAOYSA-N
XLogP4.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
CID 110874785
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420
N-(3-chlorophenyl)-3-[di(propan-2-yl)amino]azetidine-1-carboxamide
CID 23139916
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039547
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
(2R)-N-(3-chlorophenyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93221895
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719168

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea (CID 4230775) is 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea is CC(=O)N1CCC(N(C(=S)Nc2cccc(Cl)c2)C2CCCCC2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea?
The InChIKey is GRUZDVNDLDDBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3OS/c1-15(25)23-12-10-19(11-13-23)24(18-8-3-2-4-9-18)20(26)22-17-7-5-6-16(21)14-17/h5-7,14,18-19H,2-4,8-13H2,1H3,(H,22,26).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea?
1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea has a molecular weight of 393.98 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea is sourced from PubChem (CID 4230775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).