2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane

C22H34FN5O5S2 — CID 142012466

IUPAC2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane
SMILESCCc1cc(F)ccc1N(C)SONCC(=O)O.Cc1ccc(OCCCON=C(N)N)cc1.S
InChIInChI=1S/C11H15FN2O3S.C11H17N3O2.H2S/c1-3-8-6-9(12)4-5-10(8)14(2)18-17-13-7-11(15)16;1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;/h4-6,13H,3,7H2,1-2H3,(H,15,16);3-6H,2,7-8H2,1H3,(H4,12,13,14);1H2
InChIKeyHTNIPIJVMWLAEM-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.08
Rot. Bonds13

About 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane

2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane (PubChem CID 142012466) has the molecular formula C22H34FN5O5S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane
PubChem CID142012466
Molecular FormulaC22H34FN5O5S2
Molecular Weight531.68 g/mol
Exact Mass531.20
IUPAC Name2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane
SMILESCCc1cc(F)ccc1N(C)SONCC(=O)O.Cc1ccc(OCCCON=C(N)N)cc1.S
InChIInChI=1S/C11H15FN2O3S.C11H17N3O2.H2S/c1-3-8-6-9(12)4-5-10(8)14(2)18-17-13-7-11(15)16;1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;/h4-6,13H,3,7H2,1-2H3,(H,15,16);3-6H,2,7-8H2,1H3,(H4,12,13,14);1H2
InChIKeyHTNIPIJVMWLAEM-UHFFFAOYSA-N
XLogP3.08
TPSA144.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
CID 142012512
2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
CID 142012504
2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
CID 142012462
1-(2-ethyl-5-fluorophenyl)-4-(4-methylphenoxy)butan-2-one
CID 161319031
2-[3-(4-fluorophenoxy)propoxy]guanidine;nitric acid
CID 117067931
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 57258256
2-(2-ethyl-4-fluoro-N-methylanilino)acetic acid
CID 145054676
2-[[2-[3-(4-methylphenoxy)propanoylamino]acetyl]amino]acetic acid
CID 43387562
N-[2-(dimethylamino)-5-fluorophenyl]-2-(4-methylphenoxy)acetamide
CID 113092503
1,4-difluoro-2-[2-(4-methylphenoxy)ethoxymethyl]benzene
CID 58376810
4-fluoro-2-methoxy-N-[2-(4-methylphenoxy)ethyl]aniline
CID 55590956
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane?
The IUPAC name of 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane (CID 142012466) is 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane is CCc1cc(F)ccc1N(C)SONCC(=O)O.Cc1ccc(OCCCON=C(N)N)cc1.S.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane?
The InChIKey is HTNIPIJVMWLAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S.C11H17N3O2.H2S/c1-3-8-6-9(12)4-5-10(8)14(2)18-17-13-7-11(15)16;1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;/h4-6,13H,3,7H2,1-2H3,(H,15,16);3-6H,2,7-8H2,1H3,(H4,12,13,14);1H2.
What are the key properties of 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane?
2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane has a molecular weight of 531.68 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane is sourced from PubChem (CID 142012466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).