2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide

C12H14F2N2OS2 — CID 107935258

IUPAC2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCS(=O)CC2)c(F)c1F
InChIInChI=1S/C12H14F2N2OS2/c13-10-8(12(15)18)1-2-9(11(10)14)16-7-3-5-19(17)6-4-7/h1-2,7,16H,3-6H2,(H2,15,18)
InChIKeyUOYZILFJZHSQTQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.92
Rot. Bonds3

About 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide

2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide (PubChem CID 107935258) has the molecular formula C12H14F2N2OS2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
PubChem CID107935258
Molecular FormulaC12H14F2N2OS2
Molecular Weight304.39 g/mol
Exact Mass304.05
IUPAC Name2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCS(=O)CC2)c(F)c1F
InChIInChI=1S/C12H14F2N2OS2/c13-10-8(12(15)18)1-2-9(11(10)14)16-7-3-5-19(17)6-4-7/h1-2,7,16H,3-6H2,(H2,15,18)
InChIKeyUOYZILFJZHSQTQ-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.92
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-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 113480025
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 107934668
2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
CID 107934738
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934733
2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
CID 107548069
2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 107934921
2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide
CID 114767979
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide (CID 107935258) is 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide is NC(=S)c1ccc(NC2CCS(=O)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
The InChIKey is UOYZILFJZHSQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS2/c13-10-8(12(15)18)1-2-9(11(10)14)16-7-3-5-19(17)6-4-7/h1-2,7,16H,3-6H2,(H2,15,18).
What are the key properties of 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide?
2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide has a molecular weight of 304.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107935258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).