3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C23H38N4S — CID 17383941

IUPAC3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(N(Cc2cccnc2)C(=S)NC2CCCCCC2)CC(C)(C)N1
InChIInChI=1S/C23H38N4S/c1-22(2)14-20(15-23(3,4)26-22)27(17-18-10-9-13-24-16-18)21(28)25-19-11-7-5-6-8-12-19/h9-10,13,16,19-20,26H,5-8,11-12,14-15,17H2,1-4H3,(H,25,28)
InChIKeySHQHDVIQNGWZLX-UHFFFAOYSA-N
MW402.65 g/mol
LogP4.79
Rot. Bonds4

About 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17383941) has the molecular formula C23H38N4S and a molecular weight of 402.65 g/mol. Its IUPAC name is 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17383941
Molecular FormulaC23H38N4S
Molecular Weight402.65 g/mol
Exact Mass402.28
IUPAC Name3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(N(Cc2cccnc2)C(=S)NC2CCCCCC2)CC(C)(C)N1
InChIInChI=1S/C23H38N4S/c1-22(2)14-20(15-23(3,4)26-22)27(17-18-10-9-13-24-16-18)21(28)25-19-11-7-5-6-8-12-19/h9-10,13,16,19-20,26H,5-8,11-12,14-15,17H2,1-4H3,(H,25,28)
InChIKeySHQHDVIQNGWZLX-UHFFFAOYSA-N
XLogP4.79
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17383941) is 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CC1(C)CC(N(Cc2cccnc2)C(=S)NC2CCCCCC2)CC(C)(C)N1.
What is the InChIKey of 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is SHQHDVIQNGWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4S/c1-22(2)14-20(15-23(3,4)26-22)27(17-18-10-9-13-24-16-18)21(28)25-19-11-7-5-6-8-12-19/h9-10,13,16,19-20,26H,5-8,11-12,14-15,17H2,1-4H3,(H,25,28).
What are the key properties of 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 402.65 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).