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

C13H27N3O2S3 — CID 43077015

IUPAC1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NCCCSC)CC1
InChIInChI=1S/C13H27N3O2S3/c1-3-11-21(17,18)16-8-5-12(6-9-16)15-13(19)14-7-4-10-20-2/h12H,3-11H2,1-2H3,(H2,14,15,19)
InChIKeyNOFZOVIHKPNXOF-UHFFFAOYSA-N
MW353.58 g/mol
LogP1.41
Rot. Bonds8

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

1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (PubChem CID 43077015) has the molecular formula C13H27N3O2S3 and a molecular weight of 353.58 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
PubChem CID43077015
Molecular FormulaC13H27N3O2S3
Molecular Weight353.58 g/mol
Exact Mass353.13
IUPAC Name1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NCCCSC)CC1
InChIInChI=1S/C13H27N3O2S3/c1-3-11-21(17,18)16-8-5-12(6-9-16)15-13(19)14-7-4-10-20-2/h12H,3-11H2,1-2H3,(H2,14,15,19)
InChIKeyNOFZOVIHKPNXOF-UHFFFAOYSA-N
XLogP1.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.58
LogP ≤ 51.41
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-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077025
N-(4-methylsulfanylbutyl)-1-propylsulfonylpiperidin-4-amine
CID 103087749
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
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076706
1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea
CID 115880265
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-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (CID 43077015) is 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is CCCS(=O)(=O)N1CCC(NC(=S)NCCCSC)CC1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The InChIKey is NOFZOVIHKPNXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S3/c1-3-11-21(17,18)16-8-5-12(6-9-16)15-13(19)14-7-4-10-20-2/h12H,3-11H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea has a molecular weight of 353.58 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is sourced from PubChem (CID 43077015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).