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

C14H19F2N3OS — CID 107934510

IUPAC2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C14H19F2N3OS/c15-12-10(14(17)21)2-3-11(13(12)16)18-4-1-5-19-6-8-20-9-7-19/h2-3,18H,1,4-9H2,(H2,17,21)
InChIKeyKHVILBYNFUWHLS-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.73
Rot. Bonds6

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

2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide (PubChem CID 107934510) has the molecular formula C14H19F2N3OS and a molecular weight of 315.39 g/mol. Its IUPAC name is 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
PubChem CID107934510
Molecular FormulaC14H19F2N3OS
Molecular Weight315.39 g/mol
Exact Mass315.12
IUPAC Name2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C14H19F2N3OS/c15-12-10(14(17)21)2-3-11(13(12)16)18-4-1-5-19-6-8-20-9-7-19/h2-3,18H,1,4-9H2,(H2,17,21)
InChIKeyKHVILBYNFUWHLS-UHFFFAOYSA-N
XLogP1.73
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
6-(3-morpholin-4-ylpropylamino)pyridine-3-carbothioamide
CID 43348273
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 43657809
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2-fluoro-1-N-(4-morpholin-4-ylbutyl)benzene-1,4-diamine
CID 90022894
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
2-fluoro-6-(3-morpholin-4-ylpropylamino)benzenecarboximidamide
CID 82253738

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide (CID 107934510) is 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCCN2CCOCC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
The InChIKey is KHVILBYNFUWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3OS/c15-12-10(14(17)21)2-3-11(13(12)16)18-4-1-5-19-6-8-20-9-7-19/h2-3,18H,1,4-9H2,(H2,17,21).
What are the key properties of 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide has a molecular weight of 315.39 g/mol, XLogP of 1.73, 6 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-morpholin-4-ylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 107934510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).