5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

C12H15F3N4S3 — CID 48915411

IUPAC5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1nc(CSc2nnc(NCC(F)(F)F)s2)cs1
InChIInChI=1S/C12H15F3N4S3/c1-11(2,3)8-17-7(4-20-8)5-21-10-19-18-9(22-10)16-6-12(13,14)15/h4H,5-6H2,1-3H3,(H,16,18)
InChIKeyKZNUXLWEDAJJKF-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.56
Rot. Bonds5

About 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 48915411) has the molecular formula C12H15F3N4S3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
PubChem CID48915411
Molecular FormulaC12H15F3N4S3
Molecular Weight368.48 g/mol
Exact Mass368.04
IUPAC Name5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1nc(CSc2nnc(NCC(F)(F)F)s2)cs1
InChIInChI=1S/C12H15F3N4S3/c1-11(2,3)8-17-7(4-20-8)5-21-10-19-18-9(22-10)16-6-12(13,14)15/h4H,5-6H2,1-3H3,(H,16,18)
InChIKeyKZNUXLWEDAJJKF-UHFFFAOYSA-N
XLogP4.56
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-propyl-5-(thiazol-4-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 8891634
5-Ethyl-N-[(2-methyl-1,3-thiazol-4-YL)methyl]-1,3,4-thiadiazol-2-amine
CID 86782855
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104599701
5-(difluoromethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 104624418
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104923811
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113353610
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448207
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448483
N-methyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 119042852
N-ethyl-5-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 119043537
N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133382783
5-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,4-thiadiazol-2-amine
CID 133491940

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (CID 48915411) is 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is CC(C)(C)c1nc(CSc2nnc(NCC(F)(F)F)s2)cs1.
What is the InChIKey of 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KZNUXLWEDAJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4S3/c1-11(2,3)8-17-7(4-20-8)5-21-10-19-18-9(22-10)16-6-12(13,14)15/h4H,5-6H2,1-3H3,(H,16,18).
What are the key properties of 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 368.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 48915411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).