4-(3-fluoroanilino)-3-methylbenzenecarbothioamide

C14H13FN2S — CID 54934525

IUPAC4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Nc1cccc(F)c1
InChIInChI=1S/C14H13FN2S/c1-9-7-10(14(16)18)5-6-13(9)17-12-4-2-3-11(15)8-12/h2-8,17H,1H3,(H2,16,18)
InChIKeySDXNOIAANRNQEG-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.51
Rot. Bonds3

About 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide

4-(3-fluoroanilino)-3-methylbenzenecarbothioamide (PubChem CID 54934525) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
PubChem CID54934525
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Nc1cccc(F)c1
InChIInChI=1S/C14H13FN2S/c1-9-7-10(14(16)18)5-6-13(9)17-12-4-2-3-11(15)8-12/h2-8,17H,1H3,(H2,16,18)
InChIKeySDXNOIAANRNQEG-UHFFFAOYSA-N
XLogP3.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide
CID 54934143
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
CID 54934144
N-(3-fluorophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]aniline
CID 82537145
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide
CID 43657764
5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 115488157
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 55202273

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide (CID 54934525) is 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1Nc1cccc(F)c1.
What is the InChIKey of 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide?
The InChIKey is SDXNOIAANRNQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c1-9-7-10(14(16)18)5-6-13(9)17-12-4-2-3-11(15)8-12/h2-8,17H,1H3,(H2,16,18).
What are the key properties of 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide?
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide has a molecular weight of 260.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 54934525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).