4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine

C13H19FN2OS — CID 80595006

IUPAC4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESCOc1cc(NCC2CCCCS2)c(N)cc1F
InChIInChI=1S/C13H19FN2OS/c1-17-13-7-12(11(15)6-10(13)14)16-8-9-4-2-3-5-18-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyZEYAPBGSQZZLOG-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds4

About 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine (PubChem CID 80595006) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
PubChem CID80595006
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESCOc1cc(NCC2CCCCS2)c(N)cc1F
InChIInChI=1S/C13H19FN2OS/c1-17-13-7-12(11(15)6-10(13)14)16-8-9-4-2-3-5-18-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyZEYAPBGSQZZLOG-UHFFFAOYSA-N
XLogP3.11
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595124
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
5-amino-2-methoxy-4-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80594961
2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001680
1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598879
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
1-N-(2,2-dimethylcyclohexyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 79861652
4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542
3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
CID 80596361

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine (CID 80595006) is 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine is COc1cc(NCC2CCCCS2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is ZEYAPBGSQZZLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-17-13-7-12(11(15)6-10(13)14)16-8-9-4-2-3-5-18-9/h6-7,9,16H,2-5,8,15H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 270.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 80595006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).