(2,5-difluoro-N-methylanilino)methanethiol

C8H9F2NS — CID 115227749

IUPAC(2,5-difluoro-N-methylanilino)methanethiol
SMILESCN(CS)c1cc(F)ccc1F
InChIInChI=1S/C8H9F2NS/c1-11(5-12)8-4-6(9)2-3-7(8)10/h2-4,12H,5H2,1H3
InChIKeyCXKXVJKTZBBNEA-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.29
Rot. Bonds2

About (2,5-difluoro-N-methylanilino)methanethiol

(2,5-difluoro-N-methylanilino)methanethiol (PubChem CID 115227749) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is (2,5-difluoro-N-methylanilino)methanethiol.

Molecular Properties

Compound Name(2,5-difluoro-N-methylanilino)methanethiol
PubChem CID115227749
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name(2,5-difluoro-N-methylanilino)methanethiol
SMILESCN(CS)c1cc(F)ccc1F
InChIInChI=1S/C8H9F2NS/c1-11(5-12)8-4-6(9)2-3-7(8)10/h2-4,12H,5H2,1H3
InChIKeyCXKXVJKTZBBNEA-UHFFFAOYSA-N
XLogP2.29
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-(hydrazinylmethyl)-N-methylaniline
CID 115260602
N-[[4-(aminomethyl)phenyl]methyl]-2,5-difluoro-N-methylaniline
CID 115213176
2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol
CID 115250646
5-chloro-N-ethyl-2-fluoro-N-methylaniline
CID 115259333
2,5-difluoro-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209874
4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one
CID 115240084
5-bromo-N-ethyl-2-fluoro-N-methylaniline
CID 115259359
2,5-difluoro-N-methyl-N-[[1-(methylaminomethyl)cyclobutyl]methyl]aniline
CID 115246121
N-[4-(aminomethyl)phenyl]-2,5-difluoro-N-methylaniline
CID 117041619
N-(2,5-difluorophenyl)-N-methyl-3-oxobutanamide
CID 115176272
N-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186450
N-(2,5-difluorophenyl)-N-hydroxymethanesulfonamide
CID 118238808

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-N-methylanilino)methanethiol?
The IUPAC name of (2,5-difluoro-N-methylanilino)methanethiol (CID 115227749) is (2,5-difluoro-N-methylanilino)methanethiol.
What is the SMILES notation for (2,5-difluoro-N-methylanilino)methanethiol?
The canonical SMILES for (2,5-difluoro-N-methylanilino)methanethiol is CN(CS)c1cc(F)ccc1F.
What is the InChIKey of (2,5-difluoro-N-methylanilino)methanethiol?
The InChIKey is CXKXVJKTZBBNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NS/c1-11(5-12)8-4-6(9)2-3-7(8)10/h2-4,12H,5H2,1H3.
What are the key properties of (2,5-difluoro-N-methylanilino)methanethiol?
(2,5-difluoro-N-methylanilino)methanethiol has a molecular weight of 189.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-N-methylanilino)methanethiol is sourced from PubChem (CID 115227749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).