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

C8H13F3N2OS — CID 115600270

IUPAC1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCSCC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)5-12-7(14)13-6-1-3-15-4-2-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyKBCSRWRUVJNTST-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.74
Rot. Bonds2

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

1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115600270) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115600270
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCSCC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)5-12-7(14)13-6-1-3-15-4-2-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyKBCSRWRUVJNTST-UHFFFAOYSA-N
XLogP1.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea
CID 71989977
3,3-Dimethyl-1-(thian-4-yl)urea
CID 115600273
1-(2-Fluoroethyl)-3-(tetrahydro-2h-thiopyran-4-yl)urea
CID 270932
1-(1,1-Dioxidotetrahydro-2h-thiopyran-4-yl)-3-(2-fluoroethyl)urea
CID 267412
1-(Thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 103710057
1-(Thian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 104438786
1-(1-Oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104594561
1-Cyclohexyl-3-[2-(trifluoromethylsulfanyl)ethyl]urea
CID 113224668
1-(1,1-Dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113236754
1-(1,1-Dioxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113250670
1-(Thian-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115626180
2,3-dimethyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide
CID 115635217

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115600270) is 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KBCSRWRUVJNTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c9-8(10,11)5-12-7(14)13-6-1-3-15-4-2-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115600270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).