3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide

C12H15FN2OS2 — CID 113480025

IUPAC3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C12H15FN2OS2/c13-10-7-8(12(14)17)1-2-11(10)15-9-3-5-18(16)6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,17)
InChIKeyMSFXTWXRMPAKPO-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.78
Rot. Bonds3

About 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide

3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide (PubChem CID 113480025) has the molecular formula C12H15FN2OS2 and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
PubChem CID113480025
Molecular FormulaC12H15FN2OS2
Molecular Weight286.40 g/mol
Exact Mass286.06
IUPAC Name3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C12H15FN2OS2/c13-10-7-8(12(14)17)1-2-11(10)15-9-3-5-18(16)6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,17)
InChIKeyMSFXTWXRMPAKPO-UHFFFAOYSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 107935258
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561
3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 54949542
4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
CID 114546704
4-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 62415378
2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide
CID 114767979
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
N-(4-carbamothioyl-2-fluorophenyl)-2-cyclobutylacetamide
CID 103163742
4-(cyclopentylamino)-3-fluorobenzenecarboximidamide;hydrochloride
CID 82253246
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide (CID 113480025) is 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide is NC(=S)c1ccc(NC2CCS(=O)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
The InChIKey is MSFXTWXRMPAKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS2/c13-10-7-8(12(14)17)1-2-11(10)15-9-3-5-18(16)6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,17).
What are the key properties of 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 113480025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).