4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide

C13H9Cl2FN2S — CID 43657752

IUPAC4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Cl)cc(Cl)c2)c(F)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-4-9(15)6-10(5-8)18-12-2-1-7(13(17)19)3-11(12)16/h1-6,18H,(H2,17,19)
InChIKeyPFGWAQLHPMRBJX-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.51
Rot. Bonds3

About 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide

4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide (PubChem CID 43657752) has the molecular formula C13H9Cl2FN2S and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
PubChem CID43657752
Molecular FormulaC13H9Cl2FN2S
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Cl)cc(Cl)c2)c(F)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-4-9(15)6-10(5-8)18-12-2-1-7(13(17)19)3-11(12)16/h1-6,18H,(H2,17,19)
InChIKeyPFGWAQLHPMRBJX-UHFFFAOYSA-N
XLogP4.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.51
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-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-(3-chloro-5-fluoroanilino)benzenecarbothioamide
CID 107366491
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide (CID 43657752) is 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cc(Cl)cc(Cl)c2)c(F)c1.
What is the InChIKey of 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is PFGWAQLHPMRBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2S/c14-8-4-9(15)6-10(5-8)18-12-2-1-7(13(17)19)3-11(12)16/h1-6,18H,(H2,17,19).
What are the key properties of 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide?
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 315.20 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).