2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one

C31H34FN3O4S2 — CID 145180992

IUPAC2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one
SMILESCNc1ccc(OC(C(C)=O)c2cccc(Sc3ccc(F)cc3)c2)cc1.COc1cc(N)c(SCN)cc1OC
InChIInChI=1S/C22H20FNO2S.C9H14N2O2S/c1-15(25)22(26-19-10-8-18(24-2)9-11-19)16-4-3-5-21(14-16)27-20-12-6-17(23)7-13-20;1-12-7-3-6(11)9(14-5-10)4-8(7)13-2/h3-14,22,24H,1-2H3;3-4H,5,10-11H2,1-2H3
InChIKeyZWTNQFCPKQHQSM-UHFFFAOYSA-N
MW595.76 g/mol
LogP7.02
Rot. Bonds11

About 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one

2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one (PubChem CID 145180992) has the molecular formula C31H34FN3O4S2 and a molecular weight of 595.76 g/mol. Its IUPAC name is 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one.

Molecular Properties

Compound Name2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one
PubChem CID145180992
Molecular FormulaC31H34FN3O4S2
Molecular Weight595.76 g/mol
Exact Mass595.20
IUPAC Name2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one
SMILESCNc1ccc(OC(C(C)=O)c2cccc(Sc3ccc(F)cc3)c2)cc1.COc1cc(N)c(SCN)cc1OC
InChIInChI=1S/C22H20FNO2S.C9H14N2O2S/c1-15(25)22(26-19-10-8-18(24-2)9-11-19)16-4-3-5-21(14-16)27-20-12-6-17(23)7-13-20;1-12-7-3-6(11)9(14-5-10)4-8(7)13-2/h3-14,22,24H,1-2H3;3-4H,5,10-11H2,1-2H3
InChIKeyZWTNQFCPKQHQSM-UHFFFAOYSA-N
XLogP7.02
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylphenyl]acetamide
CID 63600011
5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738
2-(2-amino-5-methoxyphenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 79512592
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
methyl 4,5-dimethoxy-2-(4-methoxyphenyl)sulfanylbenzoate
CID 146311234
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8935769
[4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde
CID 145181129
2-ethylsulfanyl-4,5-dimethoxyaniline
CID 12694267
(3R)-3-(3-fluorophenyl)-3-hydroxy-N-[4-(2-methoxyphenoxy)phenyl]propanamide
CID 97064404
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
2-(2-amino-5-methoxyphenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79517250

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one?
The IUPAC name of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one (CID 145180992) is 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one.
What is the SMILES notation for 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one?
The canonical SMILES for 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one is CNc1ccc(OC(C(C)=O)c2cccc(Sc3ccc(F)cc3)c2)cc1.COc1cc(N)c(SCN)cc1OC.
What is the InChIKey of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one?
The InChIKey is ZWTNQFCPKQHQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO2S.C9H14N2O2S/c1-15(25)22(26-19-10-8-18(24-2)9-11-19)16-4-3-5-21(14-16)27-20-12-6-17(23)7-13-20;1-12-7-3-6(11)9(14-5-10)4-8(7)13-2/h3-14,22,24H,1-2H3;3-4H,5,10-11H2,1-2H3.
What are the key properties of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one?
2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one has a molecular weight of 595.76 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one is sourced from PubChem (CID 145180992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).