2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile

C8H9ClN2S — CID 176921061

IUPAC2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
SMILESCC(C)c1c(Cl)sc(N)c1C#N
InChIInChI=1S/C8H9ClN2S/c1-4(2)6-5(3-10)8(11)12-7(6)9/h4H,11H2,1-2H3
InChIKeyWRVGPYHWGREBJA-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.98
Rot. Bonds1

About 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile

2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile (PubChem CID 176921061) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
PubChem CID176921061
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
SMILESCC(C)c1c(Cl)sc(N)c1C#N
InChIInChI=1S/C8H9ClN2S/c1-4(2)6-5(3-10)8(11)12-7(6)9/h4H,11H2,1-2H3
InChIKeyWRVGPYHWGREBJA-UHFFFAOYSA-N
XLogP2.98
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile (CID 176921061) is 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile is CC(C)c1c(Cl)sc(N)c1C#N.
What is the InChIKey of 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile?
The InChIKey is WRVGPYHWGREBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S/c1-4(2)6-5(3-10)8(11)12-7(6)9/h4H,11H2,1-2H3.
What are the key properties of 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile?
2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile has a molecular weight of 200.69 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile is sourced from PubChem (CID 176921061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).