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

C14H29N3O3S2 — CID 43077025

IUPAC1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NCCCOCC)CC1
InChIInChI=1S/C14H29N3O3S2/c1-3-12-22(18,19)17-9-6-13(7-10-17)16-14(21)15-8-5-11-20-4-2/h13H,3-12H2,1-2H3,(H2,15,16,21)
InChIKeyZRZJHOMMNCSNTO-UHFFFAOYSA-N
MW351.54 g/mol
LogP1.08
Rot. Bonds9

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

1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (PubChem CID 43077025) has the molecular formula C14H29N3O3S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
PubChem CID43077025
Molecular FormulaC14H29N3O3S2
Molecular Weight351.54 g/mol
Exact Mass351.17
IUPAC Name1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NCCCOCC)CC1
InChIInChI=1S/C14H29N3O3S2/c1-3-12-22(18,19)17-9-6-13(7-10-17)16-14(21)15-8-5-11-20-4-2/h13H,3-12H2,1-2H3,(H2,15,16,21)
InChIKeyZRZJHOMMNCSNTO-UHFFFAOYSA-N
XLogP1.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077022
1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077015
1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea
CID 115573046
1-(1-cyclopropylpyrrolidin-3-yl)-3-(3-ethoxypropyl)thiourea
CID 115594287
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077031
1-(2-ethoxyethylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300302
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-cyclopropyl-3-pentylthiourea
CID 19650722
N-pentyl-1-propylsulfonylpiperidin-4-amine
CID 43747927
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (CID 43077025) is 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is CCCS(=O)(=O)N1CCC(NC(=S)NCCCOCC)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The InChIKey is ZRZJHOMMNCSNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3S2/c1-3-12-22(18,19)17-9-6-13(7-10-17)16-14(21)15-8-5-11-20-4-2/h13H,3-12H2,1-2H3,(H2,15,16,21).
What are the key properties of 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea has a molecular weight of 351.54 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is sourced from PubChem (CID 43077025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).