2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile

C9H13N3OS — CID 104770292

IUPAC2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
SMILESCc1csc(C(C#N)NCCCO)n1
InChIInChI=1S/C9H13N3OS/c1-7-6-14-9(12-7)8(5-10)11-3-2-4-13/h6,8,11,13H,2-4H2,1H3
InChIKeyLUOZAQDEIIXMBZ-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.99
Rot. Bonds5

About 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile

2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 104770292) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID104770292
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
SMILESCc1csc(C(C#N)NCCCO)n1
InChIInChI=1S/C9H13N3OS/c1-7-6-14-9(12-7)8(5-10)11-3-2-4-13/h6,8,11,13H,2-4H2,1H3
InChIKeyLUOZAQDEIIXMBZ-UHFFFAOYSA-N
XLogP0.99
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.99
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

2-(3-hydroxypropylamino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104822479
2-anilino-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 104770206
2-(cyclopentylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 104770271
2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile
CID 65253845
N-[bis(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 104771044
2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 102840432
2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586976
2-(2-hydroxyethylamino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104822478
(1R)-1-(4-methyl-1,3-thiazol-2-yl)propan-1-ol
CID 124594880
N-(2-methylsulfanylethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 104579189
4-amino-4-methyl-3-(4-methyl-1,3-thiazol-2-yl)pentan-1-ol
CID 104772051
3-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]propan-1-ol
CID 95903874

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile (CID 104770292) is 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile is Cc1csc(C(C#N)NCCCO)n1.
What is the InChIKey of 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is LUOZAQDEIIXMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-7-6-14-9(12-7)8(5-10)11-3-2-4-13/h6,8,11,13H,2-4H2,1H3.
What are the key properties of 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 211.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 104770292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).