5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile

C9H13N3OS — CID 130964806

IUPAC5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCC(C)(C)O)c1C#N
InChIInChI=1S/C9H13N3OS/c1-6-7(4-10)8(14-12-6)11-5-9(2,3)13/h11,13H,5H2,1-3H3
InChIKeyIAOVJNRGMMKQER-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.51
Rot. Bonds3

About 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 130964806) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID130964806
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCC(C)(C)O)c1C#N
InChIInChI=1S/C9H13N3OS/c1-6-7(4-10)8(14-12-6)11-5-9(2,3)13/h11,13H,5H2,1-3H3
InChIKeyIAOVJNRGMMKQER-UHFFFAOYSA-N
XLogP1.51
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 130964806) is 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NCC(C)(C)O)c1C#N.
What is the InChIKey of 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is IAOVJNRGMMKQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-6-7(4-10)8(14-12-6)11-5-9(2,3)13/h11,13H,5H2,1-3H3.
What are the key properties of 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 211.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 130964806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).