4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide

C14H11Cl2FN2S — CID 104727259

IUPAC4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1cc(Cl)c(Nc2ccc(C(N)=S)cc2F)cc1Cl
InChIInChI=1S/C14H11Cl2FN2S/c1-7-4-10(16)13(6-9(7)15)19-12-3-2-8(14(18)20)5-11(12)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyQEQXFHFULRACMT-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.82
Rot. Bonds3

About 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide

4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide (PubChem CID 104727259) has the molecular formula C14H11Cl2FN2S and a molecular weight of 329.23 g/mol. Its IUPAC name is 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
PubChem CID104727259
Molecular FormulaC14H11Cl2FN2S
Molecular Weight329.23 g/mol
Exact Mass328.00
IUPAC Name4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1cc(Cl)c(Nc2ccc(C(N)=S)cc2F)cc1Cl
InChIInChI=1S/C14H11Cl2FN2S/c1-7-4-10(16)13(6-9(7)15)19-12-3-2-8(14(18)20)5-11(12)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyQEQXFHFULRACMT-UHFFFAOYSA-N
XLogP4.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.82
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-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide (CID 104727259) is 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide is Cc1cc(Cl)c(Nc2ccc(C(N)=S)cc2F)cc1Cl.
What is the InChIKey of 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is QEQXFHFULRACMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2S/c1-7-4-10(16)13(6-9(7)15)19-12-3-2-8(14(18)20)5-11(12)17/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide?
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 329.23 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 104727259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).