benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate

C11H8F3N3O2S — CID 119005534

IUPACbenzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESO=C(Nc1nnc(C(F)(F)F)s1)OCc1ccccc1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)8-16-17-9(20-8)15-10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17,18)
InChIKeyOVFULXHHIMLUDM-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.31
Rot. Bonds3

About benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate

benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 119005534) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID119005534
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Namebenzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESO=C(Nc1nnc(C(F)(F)F)s1)OCc1ccccc1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)8-16-17-9(20-8)15-10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17,18)
InChIKeyOVFULXHHIMLUDM-UHFFFAOYSA-N
XLogP3.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2175175
benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 90163143
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600706
3-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279556
2-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077801
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
2-iodo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3386345
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 690614
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 119005534) is benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate is O=C(Nc1nnc(C(F)(F)F)s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is OVFULXHHIMLUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c12-11(13,14)8-16-17-9(20-8)15-10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17,18).
What are the key properties of benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate?
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 303.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 119005534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).