1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea

C17H23N3OS — CID 726999

IUPAC1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea
SMILESO=C1c2ccccc2CN1CCNC(=S)NC1CCCCC1
InChIInChI=1S/C17H23N3OS/c21-16-15-9-5-4-6-13(15)12-20(16)11-10-18-17(22)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H2,18,19,22)
InChIKeyCDYXOBCAZOYMKG-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.44
Rot. Bonds4

About 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea

1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea (PubChem CID 726999) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea
PubChem CID726999
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea
SMILESO=C1c2ccccc2CN1CCNC(=S)NC1CCCCC1
InChIInChI=1S/C17H23N3OS/c21-16-15-9-5-4-6-13(15)12-20(16)11-10-18-17(22)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H2,18,19,22)
InChIKeyCDYXOBCAZOYMKG-UHFFFAOYSA-N
XLogP2.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea (CID 726999) is 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea is O=C1c2ccccc2CN1CCNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea?
The InChIKey is CDYXOBCAZOYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c21-16-15-9-5-4-6-13(15)12-20(16)11-10-18-17(22)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H2,18,19,22).
What are the key properties of 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea?
1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea has a molecular weight of 317.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea is sourced from PubChem (CID 726999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).