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

C13H15N3S2 — CID 79375802

IUPAC3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1ccc(CC(C)Nc2snc(C)c2C#N)s1
InChIInChI=1S/C13H15N3S2/c1-8(6-11-5-4-9(2)17-11)15-13-12(7-14)10(3)16-18-13/h4-5,8,15H,6H2,1-3H3
InChIKeyHFGSGVMVGOZOSC-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.74
Rot. Bonds4

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

3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 79375802) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile
PubChem CID79375802
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1ccc(CC(C)Nc2snc(C)c2C#N)s1
InChIInChI=1S/C13H15N3S2/c1-8(6-11-5-4-9(2)17-11)15-13-12(7-14)10(3)16-18-13/h4-5,8,15H,6H2,1-3H3
InChIKeyHFGSGVMVGOZOSC-UHFFFAOYSA-N
XLogP3.74
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.74
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)propan-2-ylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile (CID 79375802) is 3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile is Cc1ccc(CC(C)Nc2snc(C)c2C#N)s1.
What is the InChIKey of 3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is HFGSGVMVGOZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-8(6-11-5-4-9(2)17-11)15-13-12(7-14)10(3)16-18-13/h4-5,8,15H,6H2,1-3H3.
What are the key properties of 3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 277.42 g/mol, XLogP of 3.74, 4 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)propan-2-ylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).