3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile

C12H13N3S2 — CID 79375226

IUPAC3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1ccc(C(C)Nc2snc(C)c2C#N)s1
InChIInChI=1S/C12H13N3S2/c1-7-4-5-11(16-7)9(3)14-12-10(6-13)8(2)15-17-12/h4-5,9,14H,1-3H3
InChIKeySAXLWJZJGXVXDU-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.87
Rot. Bonds3

About 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile

3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 79375226) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile
PubChem CID79375226
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1ccc(C(C)Nc2snc(C)c2C#N)s1
InChIInChI=1S/C12H13N3S2/c1-7-4-5-11(16-7)9(3)14-12-10(6-13)8(2)15-17-12/h4-5,9,14H,1-3H3
InChIKeySAXLWJZJGXVXDU-UHFFFAOYSA-N
XLogP3.87
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.87
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-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile (CID 79375226) is 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile is Cc1ccc(C(C)Nc2snc(C)c2C#N)s1.
What is the InChIKey of 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is SAXLWJZJGXVXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-7-4-5-11(16-7)9(3)14-12-10(6-13)8(2)15-17-12/h4-5,9,14H,1-3H3.
What are the key properties of 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 263.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(5-methylthiophen-2-yl)ethylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).