1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea

C16H22N4S — CID 3968740

IUPAC1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
SMILESN#CCCN(Cc1cccnc1)C(=S)NC1CCCCC1
InChIInChI=1S/C16H22N4S/c17-9-5-11-20(13-14-6-4-10-18-12-14)16(21)19-15-7-2-1-3-8-15/h4,6,10,12,15H,1-3,5,7-8,11,13H2,(H,19,21)
InChIKeyVBOYGPNMHATGDO-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.00
Rot. Bonds5

About 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea

1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3968740) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3968740
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
SMILESN#CCCN(Cc1cccnc1)C(=S)NC1CCCCC1
InChIInChI=1S/C16H22N4S/c17-9-5-11-20(13-14-6-4-10-18-12-14)16(21)19-15-7-2-1-3-8-15/h4,6,10,12,15H,1-3,5,7-8,11,13H2,(H,19,21)
InChIKeyVBOYGPNMHATGDO-UHFFFAOYSA-N
XLogP3.00
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2533954
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 2375904
3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
CID 51430350
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 60592086
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055342
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960
N-(2-cyanoethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79382834
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea (CID 3968740) is 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea is N#CCCN(Cc1cccnc1)C(=S)NC1CCCCC1.
What is the InChIKey of 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is VBOYGPNMHATGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c17-9-5-11-20(13-14-6-4-10-18-12-14)16(21)19-15-7-2-1-3-8-15/h4,6,10,12,15H,1-3,5,7-8,11,13H2,(H,19,21).
What are the key properties of 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea?
1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3968740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).