5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine

C12H13F2N3S — CID 103361016

IUPAC5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine
SMILESCc1c(N)nsc1NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N3S/c1-7-11(15)17-18-12(7)16-3-2-8-4-9(13)6-10(14)5-8/h4-6,16H,2-3H2,1H3,(H2,15,17)
InChIKeyMMLKWDGUWMSESA-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.97
Rot. Bonds4

About 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine

5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine (PubChem CID 103361016) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine
PubChem CID103361016
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine
SMILESCc1c(N)nsc1NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N3S/c1-7-11(15)17-18-12(7)16-3-2-8-4-9(13)6-10(14)5-8/h4-6,16H,2-3H2,1H3,(H2,15,17)
InChIKeyMMLKWDGUWMSESA-UHFFFAOYSA-N
XLogP2.97
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine (CID 103361016) is 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine is Cc1c(N)nsc1NCCc1cc(F)cc(F)c1.
What is the InChIKey of 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine?
The InChIKey is MMLKWDGUWMSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-7-11(15)17-18-12(7)16-3-2-8-4-9(13)6-10(14)5-8/h4-6,16H,2-3H2,1H3,(H2,15,17).
What are the key properties of 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine?
5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine has a molecular weight of 269.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103361016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).