4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine

C13H20FN3OS — CID 106324734

IUPAC4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
SMILESCOc1cc(NCCN2CCSCC2)c(N)cc1F
InChIInChI=1S/C13H20FN3OS/c1-18-13-9-12(11(15)8-10(13)14)16-2-3-17-4-6-19-7-5-17/h8-9,16H,2-7,15H2,1H3
InChIKeyCHBNMMDONNIBJH-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.88
Rot. Bonds5

About 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine (PubChem CID 106324734) has the molecular formula C13H20FN3OS and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
PubChem CID106324734
Molecular FormulaC13H20FN3OS
Molecular Weight285.39 g/mol
Exact Mass285.13
IUPAC Name4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
SMILESCOc1cc(NCCN2CCSCC2)c(N)cc1F
InChIInChI=1S/C13H20FN3OS/c1-18-13-9-12(11(15)8-10(13)14)16-2-3-17-4-6-19-7-5-17/h8-9,16H,2-7,15H2,1H3
InChIKeyCHBNMMDONNIBJH-UHFFFAOYSA-N
XLogP1.88
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-methoxy-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63599229
1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 114152744
4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
1-(3-fluoro-4-methoxyphenyl)-N-(2-thiomorpholin-4-ylethyl)ethanamine
CID 103783201
5-amino-6-(2-thiomorpholin-4-ylethylamino)-1,3-dihydroindol-2-one
CID 106324761
1-N-[2-(2,4-dichlorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598163
4-ethoxy-5-fluoro-2-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63593924
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine (CID 106324734) is 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine is COc1cc(NCCN2CCSCC2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is CHBNMMDONNIBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3OS/c1-18-13-9-12(11(15)8-10(13)14)16-2-3-17-4-6-19-7-5-17/h8-9,16H,2-7,15H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 285.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 106324734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).