3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine

C13H19FN2O3S — CID 114839052

IUPAC3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine
SMILESCOc1cc(NC2(CN)CCCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-19-12-7-10(3-4-11(12)14)16-13(8-15)5-2-6-20(17,18)9-13/h3-4,7,16H,2,5-6,8-9,15H2,1H3
InChIKeyWGDZZMUSJTYUOU-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.15
Rot. Bonds4

About 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine

3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine (PubChem CID 114839052) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine
PubChem CID114839052
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine
SMILESCOc1cc(NC2(CN)CCCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-19-12-7-10(3-4-11(12)14)16-13(8-15)5-2-6-20(17,18)9-13/h3-4,7,16H,2,5-6,8-9,15H2,1H3
InChIKeyWGDZZMUSJTYUOU-UHFFFAOYSA-N
XLogP1.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)oxan-4-amine
CID 114839044
1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)cycloheptane-1-carboxamide
CID 114839160
4-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2-propyloxan-4-amine
CID 114839078
3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine
CID 65376337
N-[1-(aminomethyl)cyclopentyl]-3-bromo-4-fluoroaniline
CID 104776301
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 63678149
1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine
CID 114839118
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline
CID 123579140
1-(aminomethyl)-N-(4-methoxyphenyl)cyclooctan-1-amine
CID 65383457
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline
CID 106663283
1-(aminomethyl)-N-(4-chlorophenyl)cyclooctan-1-amine
CID 65382773

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine (CID 114839052) is 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine is COc1cc(NC2(CN)CCCS(=O)(=O)C2)ccc1F.
What is the InChIKey of 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine?
The InChIKey is WGDZZMUSJTYUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-19-12-7-10(3-4-11(12)14)16-13(8-15)5-2-6-20(17,18)9-13/h3-4,7,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine?
3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine has a molecular weight of 302.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 114839052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).