1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C22H36ClN3S — CID 3484571

IUPAC1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCN1CCC(N(Cc2ccccc2Cl)C(=S)NC(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C22H36ClN3S/c1-21(2,3)16-22(4,5)24-20(27)26(18-11-13-25(6)14-12-18)15-17-9-7-8-10-19(17)23/h7-10,18H,11-16H2,1-6H3,(H,24,27)
InChIKeyKGNAMUMUMXZENF-UHFFFAOYSA-N
MW410.07 g/mol
LogP5.33
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 3484571) has the molecular formula C22H36ClN3S and a molecular weight of 410.07 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID3484571
Molecular FormulaC22H36ClN3S
Molecular Weight410.07 g/mol
Exact Mass409.23
IUPAC Name1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCN1CCC(N(Cc2ccccc2Cl)C(=S)NC(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C22H36ClN3S/c1-21(2,3)16-22(4,5)24-20(27)26(18-11-13-25(6)14-12-18)15-17-9-7-8-10-19(17)23/h7-10,18H,11-16H2,1-6H3,(H,24,27)
InChIKeyKGNAMUMUMXZENF-UHFFFAOYSA-N
XLogP5.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.07
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 3484571) is 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CN1CCC(N(Cc2ccccc2Cl)C(=S)NC(C)(C)CC(C)(C)C)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is KGNAMUMUMXZENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN3S/c1-21(2,3)16-22(4,5)24-20(27)26(18-11-13-25(6)14-12-18)15-17-9-7-8-10-19(17)23/h7-10,18H,11-16H2,1-6H3,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 410.07 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 3484571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).