1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea

C20H29N3OS — CID 43075817

IUPAC1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C20H29N3OS/c1-15-6-5-9-18(14-15)22-20(25)21-17-10-12-23(13-11-17)19(24)16-7-3-2-4-8-16/h5-6,9,14,16-17H,2-4,7-8,10-13H2,1H3,(H2,21,22,25)
InChIKeyWBIRKOMLGSRDFB-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.85
Rot. Bonds3

About 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea

1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea (PubChem CID 43075817) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea
PubChem CID43075817
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C20H29N3OS/c1-15-6-5-9-18(14-15)22-20(25)21-17-10-12-23(13-11-17)19(24)16-7-3-2-4-8-16/h5-6,9,14,16-17H,2-4,7-8,10-13H2,1H3,(H2,21,22,25)
InChIKeyWBIRKOMLGSRDFB-UHFFFAOYSA-N
XLogP3.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
3-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 108553808
1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
CID 55678721
1-N-cyclohexyl-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146142
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
3-(4-cyanopiperidine-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 49061663
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 119410579
N-(3-methylphenyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
CID 56877722
4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
CID 9237940
5-[[1-(cyclohexanecarbonyl)piperidin-4-yl]carbamoylamino]-2-methyl-N-propan-2-ylbenzamide
CID 86902530
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea (CID 43075817) is 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NC2CCN(C(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea?
The InChIKey is WBIRKOMLGSRDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-15-6-5-9-18(14-15)22-20(25)21-17-10-12-23(13-11-17)19(24)16-7-3-2-4-8-16/h5-6,9,14,16-17H,2-4,7-8,10-13H2,1H3,(H2,21,22,25).
What are the key properties of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea?
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea has a molecular weight of 359.54 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 43075817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).