1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea

C12H25N3O2S2 — CID 43077022

IUPAC1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCNC(=S)NC1CCN(S(=O)(=O)CCC)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-7-13-12(18)14-11-5-8-15(9-6-11)19(16,17)10-4-2/h11H,3-10H2,1-2H3,(H2,13,14,18)
InChIKeyHGZZJMBXIBRHPI-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.06
Rot. Bonds6

About 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea

1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea (PubChem CID 43077022) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
PubChem CID43077022
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCNC(=S)NC1CCN(S(=O)(=O)CCC)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-7-13-12(18)14-11-5-8-15(9-6-11)19(16,17)10-4-2/h11H,3-10H2,1-2H3,(H2,13,14,18)
InChIKeyHGZZJMBXIBRHPI-UHFFFAOYSA-N
XLogP1.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077025
1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077015
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077031
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 110823075
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305
1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077027
N-pentyl-1-propylsulfonylpiperidin-4-amine
CID 43747927
1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111992271

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The IUPAC name of 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea (CID 43077022) is 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea is CCCNC(=S)NC1CCN(S(=O)(=O)CCC)CC1.
What is the InChIKey of 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The InChIKey is HGZZJMBXIBRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-3-7-13-12(18)14-11-5-8-15(9-6-11)19(16,17)10-4-2/h11H,3-10H2,1-2H3,(H2,13,14,18).
What are the key properties of 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea has a molecular weight of 307.49 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea is sourced from PubChem (CID 43077022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).