3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide

C13H12FN3O2S2 — CID 43657764

IUPAC3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(S(N)(=O)=O)c2)c(F)c1
InChIInChI=1S/C13H12FN3O2S2/c14-11-6-8(13(15)20)4-5-12(11)17-9-2-1-3-10(7-9)21(16,18)19/h1-7,17H,(H2,15,20)(H2,16,18,19)
InChIKeyLUCCHQQSJVERLY-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.85
Rot. Bonds4

About 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide

3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide (PubChem CID 43657764) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide
PubChem CID43657764
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(S(N)(=O)=O)c2)c(F)c1
InChIInChI=1S/C13H12FN3O2S2/c14-11-6-8(13(15)20)4-5-12(11)17-9-2-1-3-10(7-9)21(16,18)19/h1-7,17H,(H2,15,20)(H2,16,18,19)
InChIKeyLUCCHQQSJVERLY-UHFFFAOYSA-N
XLogP1.85
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide
CID 107928403
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
3-(2-bromo-4-carbamothioylanilino)benzamide
CID 107811417
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
CID 54934525
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide (CID 43657764) is 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(S(N)(=O)=O)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide?
The InChIKey is LUCCHQQSJVERLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c14-11-6-8(13(15)20)4-5-12(11)17-9-2-1-3-10(7-9)21(16,18)19/h1-7,17H,(H2,15,20)(H2,16,18,19).
What are the key properties of 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide?
3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide has a molecular weight of 325.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide is sourced from PubChem (CID 43657764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).