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

C15H26N2S — CID 114550565

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea
SMILESCC1(C)CCC(NC(=S)NC2CC3CCC2C3)C1
InChIInChI=1S/C15H26N2S/c1-15(2)6-5-12(9-15)16-14(18)17-13-8-10-3-4-11(13)7-10/h10-13H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyIOYCDEKBWFIEPC-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.22
Rot. Bonds2

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

1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea (PubChem CID 114550565) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea
PubChem CID114550565
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea
SMILESCC1(C)CCC(NC(=S)NC2CC3CCC2C3)C1
InChIInChI=1S/C15H26N2S/c1-15(2)6-5-12(9-15)16-14(18)17-13-8-10-3-4-11(13)7-10/h10-13H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyIOYCDEKBWFIEPC-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 18389460
3-(2-Bicyclo[2.2.1]heptanyl)-1-(2-cyanoethyl)-1-methylthiourea
CID 16275279
3-(2-Bicyclo[2.2.1]heptanyl)-1,1-dipropylthiourea
CID 134097060
N-bicyclo[2.2.1]hept-2-ylthiourea
CID 19846475
1-((1S,2S,4R)-Bicyclo[2.2.1]heptan-2-yl)thiourea
CID 42642986
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea
CID 54460280
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 87265573
[(2S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 87355204

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea (CID 114550565) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea is CC1(C)CCC(NC(=S)NC2CC3CCC2C3)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea?
The InChIKey is IOYCDEKBWFIEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-15(2)6-5-12(9-15)16-14(18)17-13-8-10-3-4-11(13)7-10/h10-13H,3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea has a molecular weight of 266.45 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea is sourced from PubChem (CID 114550565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).