2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide

C11H12F2N2OS — CID 114017848

IUPAC2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOC2)c(F)c1F
InChIInChI=1S/C11H12F2N2OS/c12-9-7(11(14)17)1-2-8(10(9)13)15-6-3-4-16-5-6/h1-2,6,15H,3-5H2,(H2,14,17)
InChIKeyDPXCQMJEANIALT-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.80
Rot. Bonds3

About 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide

2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide (PubChem CID 114017848) has the molecular formula C11H12F2N2OS and a molecular weight of 258.29 g/mol. Its IUPAC name is 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
PubChem CID114017848
Molecular FormulaC11H12F2N2OS
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOC2)c(F)c1F
InChIInChI=1S/C11H12F2N2OS/c12-9-7(11(14)17)1-2-8(10(9)13)15-6-3-4-16-5-6/h1-2,6,15H,3-5H2,(H2,14,17)
InChIKeyDPXCQMJEANIALT-UHFFFAOYSA-N
XLogP1.80
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide (CID 114017848) is 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCOC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
The InChIKey is DPXCQMJEANIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2OS/c12-9-7(11(14)17)1-2-8(10(9)13)15-6-3-4-16-5-6/h1-2,6,15H,3-5H2,(H2,14,17).
What are the key properties of 2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide has a molecular weight of 258.29 g/mol, XLogP of 1.80, 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-(oxolan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114017848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).