2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide

C12H14F2N2O2S — CID 107935290

IUPAC2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOCC2CO)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S/c13-10-8(12(15)19)1-2-9(11(10)14)16-3-4-18-6-7(16)5-17/h1-2,7,17H,3-6H2,(H2,15,19)
InChIKeyIWLVZERSFJFDOO-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.80
Rot. Bonds3

About 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide

2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide (PubChem CID 107935290) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
PubChem CID107935290
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOCC2CO)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S/c13-10-8(12(15)19)1-2-9(11(10)14)16-3-4-18-6-7(16)5-17/h1-2,7,17H,3-6H2,(H2,15,19)
InChIKeyIWLVZERSFJFDOO-UHFFFAOYSA-N
XLogP0.80
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide (CID 107935290) is 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCOCC2CO)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The InChIKey is IWLVZERSFJFDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c13-10-8(12(15)19)1-2-9(11(10)14)16-3-4-18-6-7(16)5-17/h1-2,7,17H,3-6H2,(H2,15,19).
What are the key properties of 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide has a molecular weight of 288.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 107935290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).