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

C12H12N4S — CID 114127047

IUPAC5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESCc1cnc(CNc2ccc(N)cc2C#N)s1
InChIInChI=1S/C12H12N4S/c1-8-6-16-12(17-8)7-15-11-3-2-10(14)4-9(11)5-13/h2-4,6,15H,7,14H2,1H3
InChIKeyKQNWOZISLGOTNS-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.52
Rot. Bonds3

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

5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile (PubChem CID 114127047) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
PubChem CID114127047
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESCc1cnc(CNc2ccc(N)cc2C#N)s1
InChIInChI=1S/C12H12N4S/c1-8-6-16-12(17-8)7-15-11-3-2-10(14)4-9(11)5-13/h2-4,6,15H,7,14H2,1H3
InChIKeyKQNWOZISLGOTNS-UHFFFAOYSA-N
XLogP2.52
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile (CID 114127047) is 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile is Cc1cnc(CNc2ccc(N)cc2C#N)s1.
What is the InChIKey of 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
The InChIKey is KQNWOZISLGOTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-6-16-12(17-8)7-15-11-3-2-10(14)4-9(11)5-13/h2-4,6,15H,7,14H2,1H3.
What are the key properties of 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 114127047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).