3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile

C13H15N3S2 — CID 79375553

IUPAC3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile
SMILESCCCC(Nc1snc(C)c1C#N)c1cccs1
InChIInChI=1S/C13H15N3S2/c1-3-5-11(12-6-4-7-17-12)15-13-10(8-14)9(2)16-18-13/h4,6-7,11,15H,3,5H2,1-2H3
InChIKeyUJYOXZWSHQPRSN-UHFFFAOYSA-N
MW277.42 g/mol
LogP4.34
Rot. Bonds5

About 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile

3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 79375553) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile
PubChem CID79375553
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile
SMILESCCCC(Nc1snc(C)c1C#N)c1cccs1
InChIInChI=1S/C13H15N3S2/c1-3-5-11(12-6-4-7-17-12)15-13-10(8-14)9(2)16-18-13/h4,6-7,11,15H,3,5H2,1-2H3
InChIKeyUJYOXZWSHQPRSN-UHFFFAOYSA-N
XLogP4.34
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile (CID 79375553) is 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile is CCCC(Nc1snc(C)c1C#N)c1cccs1.
What is the InChIKey of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is UJYOXZWSHQPRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-3-5-11(12-6-4-7-17-12)15-13-10(8-14)9(2)16-18-13/h4,6-7,11,15H,3,5H2,1-2H3.
What are the key properties of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 277.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).