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

C9H9F3N4S2 — CID 86790608

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(C)c(CNc2nnc(C(F)(F)F)s2)s1
InChIInChI=1S/C9H9F3N4S2/c1-4-6(17-5(2)14-4)3-13-8-16-15-7(18-8)9(10,11)12/h3H2,1-2H3,(H,13,16)
InChIKeyZTDPVTLBUTYNJK-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.24
Rot. Bonds3

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

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 86790608) has the molecular formula C9H9F3N4S2 and a molecular weight of 294.33 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID86790608
Molecular FormulaC9H9F3N4S2
Molecular Weight294.33 g/mol
Exact Mass294.02
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(C)c(CNc2nnc(C(F)(F)F)s2)s1
InChIInChI=1S/C9H9F3N4S2/c1-4-6(17-5(2)14-4)3-13-8-16-15-7(18-8)9(10,11)12/h3H2,1-2H3,(H,13,16)
InChIKeyZTDPVTLBUTYNJK-UHFFFAOYSA-N
XLogP3.24
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 86790608) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cc1nc(C)c(CNc2nnc(C(F)(F)F)s2)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ZTDPVTLBUTYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S2/c1-4-6(17-5(2)14-4)3-13-8-16-15-7(18-8)9(10,11)12/h3H2,1-2H3,(H,13,16).
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 294.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86790608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).