2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide

C13H16F2N2OS — CID 79956737

IUPAC2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide
SMILESCC1SCCCC1Nc1cc(C(N)=O)c(F)cc1F
InChIInChI=1S/C13H16F2N2OS/c1-7-11(3-2-4-19-7)17-12-5-8(13(16)18)9(14)6-10(12)15/h5-7,11,17H,2-4H2,1H3,(H2,16,18)
InChIKeySWQRXQSHRINMIN-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.76
Rot. Bonds3

About 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide

2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide (PubChem CID 79956737) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide
PubChem CID79956737
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide
SMILESCC1SCCCC1Nc1cc(C(N)=O)c(F)cc1F
InChIInChI=1S/C13H16F2N2OS/c1-7-11(3-2-4-19-7)17-12-5-8(13(16)18)9(14)6-10(12)15/h5-7,11,17H,2-4H2,1H3,(H2,16,18)
InChIKeySWQRXQSHRINMIN-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,3-dimethylcyclohexyl)amino]-2,4-difluorobenzamide
CID 64761802
2,4-difluoro-5-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727285
5-[(2,5-dimethylcyclohexyl)amino]-2,4-difluorobenzamide
CID 64761998
5-(cyclohexylamino)-2,4-difluorobenzamide
CID 43673780
2,4-difluoro-5-[(5-methylthiolan-3-yl)amino]benzamide
CID 79941342
2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
N-(2,3-difluorophenyl)-2-methylthian-3-amine
CID 79957761
2,4-difluoro-5-[(3-methoxycyclohexyl)amino]benzamide
CID 106871627
5-(dicyclopropylmethylamino)-2,4-difluorobenzamide
CID 43673804
2,4-difluoro-5-[(4-propylcyclohexyl)amino]benzamide
CID 43673699
2-amino-5-[(2,4-dimethylcyclohexyl)amino]-4-fluorobenzamide
CID 63998408
N,N,4-trimethyl-3-[(2-methylthian-3-yl)amino]benzamide
CID 79956560

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide?
The IUPAC name of 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide (CID 79956737) is 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide?
The canonical SMILES for 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide is CC1SCCCC1Nc1cc(C(N)=O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide?
The InChIKey is SWQRXQSHRINMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-7-11(3-2-4-19-7)17-12-5-8(13(16)18)9(14)6-10(12)15/h5-7,11,17H,2-4H2,1H3,(H2,16,18).
What are the key properties of 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide?
2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide has a molecular weight of 286.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(2-methylthian-3-yl)amino]benzamide is sourced from PubChem (CID 79956737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).