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

C9H12F3N3S — CID 104924295

IUPACN-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H12F3N3S/c1-8(2)3-5(8)4-13-7-15-14-6(16-7)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyKFAGMCHYTCQGLJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.01
Rot. Bonds3

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

N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 104924295) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID104924295
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC NameN-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H12F3N3S/c1-8(2)3-5(8)4-13-7-15-14-6(16-7)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyKFAGMCHYTCQGLJ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 104924295) is N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC1(C)CC1CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KFAGMCHYTCQGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-8(2)3-5(8)4-13-7-15-14-6(16-7)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15).
What are the key properties of N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 251.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104924295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).