1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

C5H5F3N4OS — CID 107649831

IUPAC1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cnns1
InChIInChI=1S/C5H5F3N4OS/c6-5(7,8)2-9-4(13)11-3-1-10-12-14-3/h1H,2H2,(H2,9,11,13)
InChIKeyKONYUIBACQSYJA-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.22
Rot. Bonds2

About 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107649831) has the molecular formula C5H5F3N4OS and a molecular weight of 226.18 g/mol. Its IUPAC name is 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID107649831
Molecular FormulaC5H5F3N4OS
Molecular Weight226.18 g/mol
Exact Mass226.01
IUPAC Name1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cnns1
InChIInChI=1S/C5H5F3N4OS/c6-5(7,8)2-9-4(13)11-3-1-10-12-14-3/h1H,2H2,(H2,9,11,13)
InChIKeyKONYUIBACQSYJA-UHFFFAOYSA-N
XLogP1.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-1,2,3-Thiadiazol-5-ylurea
CID 18352222
1-Ethyl-1-methyl-3-(thiadiazol-5-yl)urea
CID 86807489
N-(thiadiazol-5-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 114912254
3,3-difluoro-N-(thiadiazol-5-yl)pyrrolidine-1-carboxamide
CID 128069727
1-(2-Fluoroethyl)-3-(thiadiazol-5-yl)urea
CID 130668369
1-(1-Fluoropropan-2-yl)-3-(thiadiazol-5-yl)urea
CID 130679934
1-(2,2-Difluoroethyl)-1-methyl-3-(thiadiazol-5-yl)urea
CID 132297949
N-(thiadiazol-5-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 137925604
1-[1-(2,2-Difluoroethyl)pyrrolidin-3-yl]-3-(thiadiazol-5-yl)urea
CID 137933484
1-(Thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea
CID 139017672
1,1-Dimethyl-3-(1,2,3-thiadiazol-5-yl)urea
CID 1499050
N-Methyl-N'-1,2,3-thiadiazol-5-ylurea
CID 13729976

Frequently Asked Questions

What is the IUPAC name of 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (CID 107649831) is 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cnns1.
What is the InChIKey of 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KONYUIBACQSYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4OS/c6-5(7,8)2-9-4(13)11-3-1-10-12-14-3/h1H,2H2,(H2,9,11,13).
What are the key properties of 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 226.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107649831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).