3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea

C14H26N2S — CID 134097060

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NC1CC2CCC1C2
InChIInChI=1S/C14H26N2S/c1-3-7-16(8-4-2)14(17)15-13-10-11-5-6-12(13)9-11/h11-13H,3-10H2,1-2H3,(H,15,17)
InChIKeyXKYXLGZETXALBU-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.17
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea

3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea (PubChem CID 134097060) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea
PubChem CID134097060
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NC1CC2CCC1C2
InChIInChI=1S/C14H26N2S/c1-3-7-16(8-4-2)14(17)15-13-10-11-5-6-12(13)9-11/h11-13H,3-10H2,1-2H3,(H,15,17)
InChIKeyXKYXLGZETXALBU-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N1-bicyclo[2.2.1]hept-2-yl-2,2-dimethylhydrazine-1-carbothioamide
CID 2809358
N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide
CID 2809352
N-bicyclo[2.2.1]hept-2-yl-N'-methylthiourea
CID 2809354
N-(2-bicyclo[2.2.1]heptanyl)-3-methylpiperidine-1-carbothioamide
CID 2809372
1-(2-Bicyclo[2.2.1]heptanyl)-3-ethylthiourea
CID 3150984
1-((1R,2S,4R)-5,5-difluorobicyclo[2.2.1]heptan-2-yl)thiourea
CID 58929558
(5,5-Difluoro-2-bicyclo[2.2.1]heptanyl)thiourea
CID 72466167
[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea
CID 87265495
[(2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]thiourea
CID 88586655
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 18389460
1-(2-Bicyclo[2.2.1]heptanyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea
CID 53621000
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea
CID 98478473

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea (CID 134097060) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea is CCCN(CCC)C(=S)NC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea?
The InChIKey is XKYXLGZETXALBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-3-7-16(8-4-2)14(17)15-13-10-11-5-6-12(13)9-11/h11-13H,3-10H2,1-2H3,(H,15,17).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea?
3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea has a molecular weight of 254.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea is sourced from PubChem (CID 134097060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).