3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea

C9H13F3N4OS — CID 47085494

IUPAC3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea
SMILESCCCN(CC(F)(F)F)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C9H13F3N4OS/c1-3-4-16(5-9(10,11)12)8(17)13-7-15-14-6(2)18-7/h3-5H2,1-2H3,(H,13,15,17)
InChIKeyUVPLQWDNKDILDV-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.65
Rot. Bonds4

About 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea

3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 47085494) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID47085494
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea
SMILESCCCN(CC(F)(F)F)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C9H13F3N4OS/c1-3-4-16(5-9(10,11)12)8(17)13-7-15-14-6(2)18-7/h3-5H2,1-2H3,(H,13,15,17)
InChIKeyUVPLQWDNKDILDV-UHFFFAOYSA-N
XLogP2.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2,2-Trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 662441
2-ethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 72051972
1-Ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13229754
1-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methylurea
CID 13650780
1,1-Dimethyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13650804
1-Ethyl-3-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)urea
CID 13650806
1-Propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13650807
1-Propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13650808
3-Butyl-1-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 20189784
3-Cyclopropyl-1-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 20189786
3-Methyl-1-(propan-2-ylideneamino)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 20406536
1-Amino-3-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 20406538

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea (CID 47085494) is 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea is CCCN(CC(F)(F)F)C(=O)Nc1nnc(C)s1.
What is the InChIKey of 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is UVPLQWDNKDILDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c1-3-4-16(5-9(10,11)12)8(17)13-7-15-14-6(2)18-7/h3-5H2,1-2H3,(H,13,15,17).
What are the key properties of 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea?
3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 282.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47085494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).