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

C13H12FN3S — CID 63836383

IUPAC5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
SMILESCc1ncsc1CN(C)c1ccc(F)cc1C#N
InChIInChI=1S/C13H12FN3S/c1-9-13(18-8-16-9)7-17(2)12-4-3-11(14)5-10(12)6-15/h3-5,8H,7H2,1-2H3
InChIKeyHGUBGJDWGNJJQK-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.10
Rot. Bonds3

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

5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile (PubChem CID 63836383) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
PubChem CID63836383
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
SMILESCc1ncsc1CN(C)c1ccc(F)cc1C#N
InChIInChI=1S/C13H12FN3S/c1-9-13(18-8-16-9)7-17(2)12-4-3-11(14)5-10(12)6-15/h3-5,8H,7H2,1-2H3
InChIKeyHGUBGJDWGNJJQK-UHFFFAOYSA-N
XLogP3.10
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminobutyl)-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63840153
4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(propylaminomethyl)aniline
CID 63837145
5-fluoro-2-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 55233709
5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82016405
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921
5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile
CID 133413095
4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 112751823
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63838332
[4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methanamine
CID 64768539
2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
CID 63838219
4-(chloromethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 105067467

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile (CID 63836383) is 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile is Cc1ncsc1CN(C)c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile?
The InChIKey is HGUBGJDWGNJJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-9-13(18-8-16-9)7-17(2)12-4-3-11(14)5-10(12)6-15/h3-5,8H,7H2,1-2H3.
What are the key properties of 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile?
5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 63836383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).