3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

C9H12F2N4O2S — CID 111423985

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H12F2N4O2S/c1-2-3-15(4-5-16)9(17)12-8-14-13-7(18-8)6(10)11/h2,6,16H,1,3-5H2,(H,12,14,17)
InChIKeyLBQLTKPNUHJPKO-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.49
Rot. Bonds6

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111423985) has the molecular formula C9H12F2N4O2S and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111423985
Molecular FormulaC9H12F2N4O2S
Molecular Weight278.28 g/mol
Exact Mass278.06
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H12F2N4O2S/c1-2-3-15(4-5-16)9(17)12-8-14-13-7(18-8)6(10)11/h2,6,16H,1,3-5H2,(H,12,14,17)
InChIKeyLBQLTKPNUHJPKO-UHFFFAOYSA-N
XLogP1.49
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea
CID 111424041
3-[2-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423887
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
1-(2-hydroxyethyl)-3-propan-2-yl-1-prop-2-enylurea
CID 115633504
1-(2-hydroxyethyl)-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115633231
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-ynamide
CID 130744096
3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423600
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
CID 119745205
3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-hydroxyethyl)-1-propylurea
CID 110890653
3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423865
3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111475913

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111423985) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is LBQLTKPNUHJPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O2S/c1-2-3-15(4-5-16)9(17)12-8-14-13-7(18-8)6(10)11/h2,6,16H,1,3-5H2,(H,12,14,17).
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 278.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111423985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).