1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea

C8H15FN2OS — CID 131002778

IUPAC1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea
SMILESCC1(C)SCC1NC(=O)NCCF
InChIInChI=1S/C8H15FN2OS/c1-8(2)6(5-13-8)11-7(12)10-4-3-9/h6H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyHCKVYQJDHGFJIK-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.15
Rot. Bonds3

About 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea

1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea (PubChem CID 131002778) has the molecular formula C8H15FN2OS and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea
PubChem CID131002778
Molecular FormulaC8H15FN2OS
Molecular Weight206.29 g/mol
Exact Mass206.09
IUPAC Name1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea
SMILESCC1(C)SCC1NC(=O)NCCF
InChIInChI=1S/C8H15FN2OS/c1-8(2)6(5-13-8)11-7(12)10-4-3-9/h6H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyHCKVYQJDHGFJIK-UHFFFAOYSA-N
XLogP1.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea?
The IUPAC name of 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea (CID 131002778) is 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea.
What is the SMILES notation for 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea?
The canonical SMILES for 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea is CC1(C)SCC1NC(=O)NCCF.
What is the InChIKey of 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea?
The InChIKey is HCKVYQJDHGFJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN2OS/c1-8(2)6(5-13-8)11-7(12)10-4-3-9/h6H,3-5H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea?
1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea has a molecular weight of 206.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylthietan-3-yl)-3-(2-fluoroethyl)urea is sourced from PubChem (CID 131002778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).