1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C7H7F3N4OS — CID 13229753

IUPAC1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESC=CCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4OS/c1-2-3-11-5(15)12-6-14-13-4(16-6)7(8,9)10/h2H,1,3H2,(H2,11,12,14,15)
InChIKeyWJPXYAUUIVNMKI-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.86
Rot. Bonds3

About 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 13229753) has the molecular formula C7H7F3N4OS and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID13229753
Molecular FormulaC7H7F3N4OS
Molecular Weight252.22 g/mol
Exact Mass252.03
IUPAC Name1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESC=CCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4OS/c1-2-3-11-5(15)12-6-14-13-4(16-6)7(8,9)10/h2H,1,3H2,(H2,11,12,14,15)
InChIKeyWJPXYAUUIVNMKI-UHFFFAOYSA-N
XLogP1.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,2,2-Trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 662441
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
1-[5-[Chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea
CID 21417197
1-(2-chloro-1H-pyridin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 141243048
N-prop-2-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449677
(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine
CID 114449996
1-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 121589747
1-(2,2-Difluoroethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 132295683
1-(2-Bromoprop-2-enyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 133602848
1-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea
CID 47196197

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 13229753) is 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is C=CCNC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is WJPXYAUUIVNMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4OS/c1-2-3-11-5(15)12-6-14-13-4(16-6)7(8,9)10/h2H,1,3H2,(H2,11,12,14,15).
What are the key properties of 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 252.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 13229753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).