N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H12F3N3S — CID 104924673

IUPACN-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1(CNc2nnc(C(F)(F)F)s2)CCC1
InChIInChI=1S/C9H12F3N3S/c1-8(3-2-4-8)5-13-7-15-14-6(16-7)9(10,11)12/h2-5H2,1H3,(H,13,15)
InChIKeyUXDJHWQJYXWPLY-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.16
Rot. Bonds3

About N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 104924673) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID104924673
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC NameN-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1(CNc2nnc(C(F)(F)F)s2)CCC1
InChIInChI=1S/C9H12F3N3S/c1-8(3-2-4-8)5-13-7-15-14-6(16-7)9(10,11)12/h2-5H2,1H3,(H,13,15)
InChIKeyUXDJHWQJYXWPLY-UHFFFAOYSA-N
XLogP3.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 104924673) is N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC1(CNc2nnc(C(F)(F)F)s2)CCC1.
What is the InChIKey of N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is UXDJHWQJYXWPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-8(3-2-4-8)5-13-7-15-14-6(16-7)9(10,11)12/h2-5H2,1H3,(H,13,15).
What are the key properties of N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 251.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104924673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).