1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea

C16H31N3O2S2 — CID 43077013

IUPAC1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NC2CCCCC2C)CC1
InChIInChI=1S/C16H31N3O2S2/c1-3-12-23(20,21)19-10-8-14(9-11-19)17-16(22)18-15-7-5-4-6-13(15)2/h13-15H,3-12H2,1-2H3,(H2,17,18,22)
InChIKeyBBHZXXKZVLVBEW-UHFFFAOYSA-N
MW361.58 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea

1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (PubChem CID 43077013) has the molecular formula C16H31N3O2S2 and a molecular weight of 361.58 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
PubChem CID43077013
Molecular FormulaC16H31N3O2S2
Molecular Weight361.58 g/mol
Exact Mass361.19
IUPAC Name1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NC2CCCCC2C)CC1
InChIInChI=1S/C16H31N3O2S2/c1-3-12-23(20,21)19-10-8-14(9-11-19)17-16(22)18-15-7-5-4-6-13(15)2/h13-15H,3-12H2,1-2H3,(H2,17,18,22)
InChIKeyBBHZXXKZVLVBEW-UHFFFAOYSA-N
XLogP2.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)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-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (CID 43077013) is 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is CCCS(=O)(=O)N1CCC(NC(=S)NC2CCCCC2C)CC1.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The InChIKey is BBHZXXKZVLVBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S2/c1-3-12-23(20,21)19-10-8-14(9-11-19)17-16(22)18-15-7-5-4-6-13(15)2/h13-15H,3-12H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea has a molecular weight of 361.58 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is sourced from PubChem (CID 43077013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).