2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

C8H8F3N3S2 — CID 103371116

IUPAC2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESCc1nc(N)sc1SCC(C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3S2/c1-4-6(16-7(13)14-4)15-3-5(2-12)8(9,10)11/h5H,3H2,1H3,(H2,13,14)
InChIKeyIHOVHALEXQFZTA-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.83
Rot. Bonds3

About 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371116) has the molecular formula C8H8F3N3S2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371116
Molecular FormulaC8H8F3N3S2
Molecular Weight267.30 g/mol
Exact Mass267.01
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESCc1nc(N)sc1SCC(C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3S2/c1-4-6(16-7(13)14-4)15-3-5(2-12)8(9,10)11/h5H,3H2,1H3,(H2,13,14)
InChIKeyIHOVHALEXQFZTA-UHFFFAOYSA-N
XLogP2.83
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (CID 103371116) is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is Cc1nc(N)sc1SCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is IHOVHALEXQFZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S2/c1-4-6(16-7(13)14-4)15-3-5(2-12)8(9,10)11/h5H,3H2,1H3,(H2,13,14).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 267.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).