2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile

C14H12FN3S — CID 56788910

IUPAC2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1csc(C2CC2)n1
InChIInChI=1S/C14H12FN3S/c15-12-2-1-3-13(11(12)6-16)17-7-10-8-19-14(18-10)9-4-5-9/h1-3,8-9,17H,4-5,7H2
InChIKeyBDFQCYGTJDZKEQ-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.64
Rot. Bonds4

About 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile

2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile (PubChem CID 56788910) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile
PubChem CID56788910
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1csc(C2CC2)n1
InChIInChI=1S/C14H12FN3S/c15-12-2-1-3-13(11(12)6-16)17-7-10-8-19-14(18-10)9-4-5-9/h1-3,8-9,17H,4-5,7H2
InChIKeyBDFQCYGTJDZKEQ-UHFFFAOYSA-N
XLogP3.64
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile (CID 56788910) is 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NCc1csc(C2CC2)n1.
What is the InChIKey of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile?
The InChIKey is BDFQCYGTJDZKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-12-2-1-3-13(11(12)6-16)17-7-10-8-19-14(18-10)9-4-5-9/h1-3,8-9,17H,4-5,7H2.
What are the key properties of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile?
2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 56788910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).