1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C9H15F3N2OS — CID 115626180

IUPAC1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CCSCC1)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c10-9(11,12)6-14-8(15)13-5-7-1-3-16-4-2-7/h7H,1-6H2,(H2,13,14,15)
InChIKeyHZAWMBZPHLMRJF-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.99
Rot. Bonds3

About 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115626180) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115626180
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CCSCC1)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c10-9(11,12)6-14-8(15)13-5-7-1-3-16-4-2-7/h7H,1-6H2,(H2,13,14,15)
InChIKeyHZAWMBZPHLMRJF-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115626180) is 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1CCSCC1)NCC(F)(F)F.
What is the InChIKey of 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HZAWMBZPHLMRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c10-9(11,12)6-14-8(15)13-5-7-1-3-16-4-2-7/h7H,1-6H2,(H2,13,14,15).
What are the key properties of 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115626180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).