3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile

C10H12F3N3S2 — CID 103506007

IUPAC3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
SMILESCSc1c(NCCCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C10H12F3N3S2/c1-17-8-7(15)6(5-14)18-9(8)16-4-2-3-10(11,12)13/h16H,2-4,15H2,1H3
InChIKeySGVMLAZITYFHFY-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.68
Rot. Bonds5

About 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile

3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile (PubChem CID 103506007) has the molecular formula C10H12F3N3S2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
PubChem CID103506007
Molecular FormulaC10H12F3N3S2
Molecular Weight295.36 g/mol
Exact Mass295.04
IUPAC Name3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
SMILESCSc1c(NCCCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C10H12F3N3S2/c1-17-8-7(15)6(5-14)18-9(8)16-4-2-3-10(11,12)13/h16H,2-4,15H2,1H3
InChIKeySGVMLAZITYFHFY-UHFFFAOYSA-N
XLogP3.68
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
CID 103421854
3-Amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422808
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2,4-dicarbonitrile
CID 103422817
3-Amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422834
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422861
3-Amino-4-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422868
3-Amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422890
3-Amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425769
3-Amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425770
3-Amino-5-(2,2,2-trifluoroethylamino)thiophene-2,4-dicarbonitrile
CID 103425787
3-Amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425827
3-Amino-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425869

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile (CID 103506007) is 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile is CSc1c(NCCCC(F)(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
The InChIKey is SGVMLAZITYFHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3S2/c1-17-8-7(15)6(5-14)18-9(8)16-4-2-3-10(11,12)13/h16H,2-4,15H2,1H3.
What are the key properties of 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile has a molecular weight of 295.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile is sourced from PubChem (CID 103506007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).