1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea

C16H29N3O2S2 — CID 43077018

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C16H29N3O2S2/c1-2-9-23(20,21)19-7-5-14(6-8-19)17-16(22)18-15-11-12-3-4-13(15)10-12/h12-15H,2-11H2,1H3,(H2,17,18,22)
InChIKeyGSLFOJJVUNOUDI-UHFFFAOYSA-N
MW359.56 g/mol
LogP1.84
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (PubChem CID 43077018) has the molecular formula C16H29N3O2S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
PubChem CID43077018
Molecular FormulaC16H29N3O2S2
Molecular Weight359.56 g/mol
Exact Mass359.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C16H29N3O2S2/c1-2-9-23(20,21)19-7-5-14(6-8-19)17-16(22)18-15-11-12-3-4-13(15)10-12/h12-15H,2-11H2,1H3,(H2,17,18,22)
InChIKeyGSLFOJJVUNOUDI-UHFFFAOYSA-N
XLogP1.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 51.84
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

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
CID 1532703
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
CID 6559565
N-(bicyclo[2.2.1]hept-2-yl)-4-(methylsulfonyl)piperazine-1-carbothioamide
CID 17376322
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
CID 40647773
1-(2-Methylcyclohexyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077013
1-(2-Bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
CID 43077236
1-(2-Bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea
CID 48839849
N-(2-bicyclo[2.2.1]heptanyl)-1-propylsulfonylpiperidin-4-amine
CID 61309553
N-(2-bicyclo[2.2.1]heptanyl)-1-ethylsulfonylpiperidin-4-amine
CID 61309920
N-(2-bicyclo[2.2.1]heptanyl)-1-piperidin-3-ylmethanesulfonamide
CID 64492784
N-(2-bicyclo[2.2.1]heptanyl)piperidine-3-sulfonamide
CID 64492786
N-(2-bicyclo[2.2.1]heptanyl)piperidine-4-sulfonamide
CID 64492988

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (CID 43077018) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is CCCS(=O)(=O)N1CCC(NC(=S)NC2CC3CCC2C3)CC1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The InChIKey is GSLFOJJVUNOUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S2/c1-2-9-23(20,21)19-7-5-14(6-8-19)17-16(22)18-15-11-12-3-4-13(15)10-12/h12-15H,2-11H2,1H3,(H2,17,18,22).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea has a molecular weight of 359.56 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is sourced from PubChem (CID 43077018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).