5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile

C13H14N4S — CID 114139204

IUPAC5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2ccc(N)cc2C#N)cs1
InChIInChI=1S/C13H14N4S/c1-9-17-12(8-18-9)4-5-16-13-3-2-11(15)6-10(13)7-14/h2-3,6,8,16H,4-5,15H2,1H3
InChIKeyCKIABGFJAIIODP-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.56
Rot. Bonds4

About 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile

5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile (PubChem CID 114139204) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
PubChem CID114139204
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2ccc(N)cc2C#N)cs1
InChIInChI=1S/C13H14N4S/c1-9-17-12(8-18-9)4-5-16-13-3-2-11(15)6-10(13)7-14/h2-3,6,8,16H,4-5,15H2,1H3
InChIKeyCKIABGFJAIIODP-UHFFFAOYSA-N
XLogP2.56
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106036005
5-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenesulfonamide
CID 106036210
4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106039434
4-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106036023
3-amino-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106035993
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
3-amino-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 106036110
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
5-amino-2-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 61297301
5-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]quinoline-5,8-diamine
CID 106035847
5-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 106036205

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile (CID 114139204) is 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile is Cc1nc(CCNc2ccc(N)cc2C#N)cs1.
What is the InChIKey of 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The InChIKey is CKIABGFJAIIODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-17-12(8-18-9)4-5-16-13-3-2-11(15)6-10(13)7-14/h2-3,6,8,16H,4-5,15H2,1H3.
What are the key properties of 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114139204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).