5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide

C14H20FN3OS — CID 63674197

IUPAC5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H20FN3OS/c15-11-2-3-13(12(10-11)14(16)20)17-4-1-5-18-6-8-19-9-7-18/h2-3,10,17H,1,4-9H2,(H2,16,20)
InChIKeyXEWVPOABUCUMLA-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.59
Rot. Bonds6

About 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide

5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide (PubChem CID 63674197) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
PubChem CID63674197
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H20FN3OS/c15-11-2-3-13(12(10-11)14(16)20)17-4-1-5-18-6-8-19-9-7-18/h2-3,10,17H,1,4-9H2,(H2,16,20)
InChIKeyXEWVPOABUCUMLA-UHFFFAOYSA-N
XLogP1.59
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.59
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-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 43657809
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657952
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
2-fluoro-1-N-(4-morpholin-4-ylbutyl)benzene-1,4-diamine
CID 90022894
6-(3-morpholin-4-ylpropylamino)pyridine-3-carbothioamide
CID 43348273
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
4-N-(4-fluorophenyl)-1-N-(3-morpholin-4-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 156563791

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide (CID 63674197) is 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide is NC(=S)c1cc(F)ccc1NCCCN1CCOCC1.
What is the InChIKey of 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
The InChIKey is XEWVPOABUCUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c15-11-2-3-13(12(10-11)14(16)20)17-4-1-5-18-6-8-19-9-7-18/h2-3,10,17H,1,4-9H2,(H2,16,20).
What are the key properties of 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide?
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide has a molecular weight of 297.40 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 63674197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).