3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile

C8H9F3N4S — CID 103382165

IUPAC3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCN(CCC(F)(F)F)c1snc(N)c1C#N
InChIInChI=1S/C8H9F3N4S/c1-15(3-2-8(9,10)11)7-5(4-12)6(13)14-16-7/h2-3H2,1H3,(H2,13,14)
InChIKeyMRTPKWOQGQMXBL-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.99
Rot. Bonds3

About 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile

3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 103382165) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID103382165
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCN(CCC(F)(F)F)c1snc(N)c1C#N
InChIInChI=1S/C8H9F3N4S/c1-15(3-2-8(9,10)11)7-5(4-12)6(13)14-16-7/h2-3H2,1H3,(H2,13,14)
InChIKeyMRTPKWOQGQMXBL-UHFFFAOYSA-N
XLogP1.99
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-4-cyano-3-(dipropylamino)isothiazole
CID 20367571
5-Amino-4-cyano-3-(dimethylamino)isothiazole
CID 20367577
3-Amino-5-(piperidin-1-yl)-1,2-thiazole-4-carbonitrile
CID 14171388
3-Amino-5-(ethylamino)-1,2-thiazole-4-carbonitrile
CID 14171363
3-Amino-5-(butylamino)-1,2-thiazole-4-carbonitrile
CID 14171366
5-N,4-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360596
4-methyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360697
5-N-ethyl-4-methyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360706
4-methyl-5-N-propyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360727
4-methyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103361148
4-Methyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazol-3-amine
CID 103362746
5-N,4-dimethyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103363222

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile (CID 103382165) is 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile is CN(CCC(F)(F)F)c1snc(N)c1C#N.
What is the InChIKey of 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is MRTPKWOQGQMXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c1-15(3-2-8(9,10)11)7-5(4-12)6(13)14-16-7/h2-3H2,1H3,(H2,13,14).
What are the key properties of 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 250.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 103382165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).