2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole

C9H12F2N2S — CID 177049177

IUPAC2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C2(C(F)F)CC2)s1
InChIInChI=1S/C9H12F2N2S/c1-5(2)6-12-13-8(14-6)9(3-4-9)7(10)11/h5,7H,3-4H2,1-2H3
InChIKeyFRNSPGZICGWWKZ-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.96
Rot. Bonds3

About 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole

2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 177049177) has the molecular formula C9H12F2N2S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID177049177
Molecular FormulaC9H12F2N2S
Molecular Weight218.27 g/mol
Exact Mass218.07
IUPAC Name2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C2(C(F)F)CC2)s1
InChIInChI=1S/C9H12F2N2S/c1-5(2)6-12-13-8(14-6)9(3-4-9)7(10)11/h5,7H,3-4H2,1-2H3
InChIKeyFRNSPGZICGWWKZ-UHFFFAOYSA-N
XLogP2.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 20605525
2-Tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 59734410
2-Pentan-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 70672393
2-(1-Fluorocyclopropyl)-5-methyl-1,3,4-thiadiazole
CID 135170673
2-Butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 145124517
2-(2,2-Dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 148420629
2-(Difluoromethyl)-5-(2,2-dimethylpropyl)-1,3,4-thiadiazole
CID 155765582
2-(1,1-Difluoroethyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 159394232
2-(Difluoromethyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 166087951
2-Tert-butyl-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169031958
Ethane;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 176993574
2-Ethyl-5-(1-fluorocyclopropyl)-1,3,4-thiadiazole
CID 177049637

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole (CID 177049177) is 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(C2(C(F)F)CC2)s1.
What is the InChIKey of 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is FRNSPGZICGWWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2S/c1-5(2)6-12-13-8(14-6)9(3-4-9)7(10)11/h5,7H,3-4H2,1-2H3.
What are the key properties of 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 218.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)cyclopropyl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 177049177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).