2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide

C13H17F2N3OS — CID 107934440

IUPAC2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c14-11-9(13(16)20)1-2-10(12(11)15)17-3-4-18-5-7-19-8-6-18/h1-2,17H,3-8H2,(H2,16,20)
InChIKeyYKHHYLJYMZSKRT-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.34
Rot. Bonds5

About 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide

2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide (PubChem CID 107934440) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
PubChem CID107934440
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC Name2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c14-11-9(13(16)20)1-2-10(12(11)15)17-3-4-18-5-7-19-8-6-18/h1-2,17H,3-8H2,(H2,16,20)
InChIKeyYKHHYLJYMZSKRT-UHFFFAOYSA-N
XLogP1.34
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 43657809
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 82803789
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide
CID 107934666
2-amino-3-(2-morpholin-4-ylethylamino)benzamide
CID 113332479
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide (CID 107934440) is 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCN2CCOCC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The InChIKey is YKHHYLJYMZSKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c14-11-9(13(16)20)1-2-10(12(11)15)17-3-4-18-5-7-19-8-6-18/h1-2,17H,3-8H2,(H2,16,20).
What are the key properties of 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide has a molecular weight of 301.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 107934440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).