1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea

C14H27N3O2S2 — CID 43077236

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
SMILESCCS(=O)(=O)N(C)CCCNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C14H27N3O2S2/c1-3-21(18,19)17(2)8-4-7-15-14(20)16-13-10-11-5-6-12(13)9-11/h11-13H,3-10H2,1-2H3,(H2,15,16,20)
InChIKeyOGHNDHZWQQUAFD-UHFFFAOYSA-N
MW333.52 g/mol
LogP1.31
Rot. Bonds7

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea (PubChem CID 43077236) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
PubChem CID43077236
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
SMILESCCS(=O)(=O)N(C)CCCNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C14H27N3O2S2/c1-3-21(18,19)17(2)8-4-7-15-14(20)16-13-10-11-5-6-12(13)9-11/h11-13H,3-10H2,1-2H3,(H2,15,16,20)
InChIKeyOGHNDHZWQQUAFD-UHFFFAOYSA-N
XLogP1.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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-Bicyclo[2.2.1]heptanyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077018
1-(2-Bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea
CID 48839849
N-(2-bicyclo[2.2.1]heptanyl)-2-(methylamino)ethanesulfonamide
CID 64493772
N-(2-bicyclo[2.2.1]heptanyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 64493969
2-(2-Bicyclo[2.2.1]heptanylsulfamoyl)butanethioamide
CID 65598558
2-(2-Bicyclo[2.2.1]heptanylsulfamoyl)propanethioamide
CID 65598789
1-(2-Bicyclo[2.2.1]heptanyl)-3-[2-(methanesulfonamido)ethyl]thiourea
CID 71898524
3-(2-Bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 71903113

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea (CID 43077236) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea is CCS(=O)(=O)N(C)CCCNC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
The InChIKey is OGHNDHZWQQUAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c1-3-21(18,19)17(2)8-4-7-15-14(20)16-13-10-11-5-6-12(13)9-11/h11-13H,3-10H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea has a molecular weight of 333.52 g/mol, XLogP of 1.31, 7 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-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea is sourced from PubChem (CID 43077236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).