2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine

C19H24Cl2N4O5S — CID 142012462

IUPAC2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
SMILESCc1ccc(OCCCON=C(N)N)cc1.O=C(O)CNSc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H17N3O2.C8H7Cl2NO3S/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;9-4-1-5(10)8(14)6(2-4)15-11-3-7(12)13/h3-6H,2,7-8H2,1H3,(H4,12,13,14);1-2,11,14H,3H2,(H,12,13)
InChIKeyZWGLCXIZMQKHCP-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.35
Rot. Bonds10

About 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine

2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine (PubChem CID 142012462) has the molecular formula C19H24Cl2N4O5S and a molecular weight of 491.40 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
PubChem CID142012462
Molecular FormulaC19H24Cl2N4O5S
Molecular Weight491.40 g/mol
Exact Mass490.08
IUPAC Name2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
SMILESCc1ccc(OCCCON=C(N)N)cc1.O=C(O)CNSc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H17N3O2.C8H7Cl2NO3S/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;9-4-1-5(10)8(14)6(2-4)15-11-3-7(12)13/h3-6H,2,7-8H2,1H3,(H4,12,13,14);1-2,11,14H,3H2,(H,12,13)
InChIKeyZWGLCXIZMQKHCP-UHFFFAOYSA-N
XLogP3.35
TPSA152.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'sulphur_nitrogen_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-[(2-ethyl-4-fluoro-N-methylanilino)sulfanyloxyamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine;sulfane
CID 142012466
3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 18322491
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 57258256
2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322476
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
2-[3-(4-fluorophenoxy)propoxy]guanidine;nitric acid
CID 117067931
2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 22946565
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-(4-methylphenoxy)ethanol;thionyl dichloride
CID 91035331

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine (CID 142012462) is 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine.
What is the SMILES notation for 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The canonical SMILES for 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine is Cc1ccc(OCCCON=C(N)N)cc1.O=C(O)CNSc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The InChIKey is ZWGLCXIZMQKHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C8H7Cl2NO3S/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;9-4-1-5(10)8(14)6(2-4)15-11-3-7(12)13/h3-6H,2,7-8H2,1H3,(H4,12,13,14);1-2,11,14H,3H2,(H,12,13).
What are the key properties of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine has a molecular weight of 491.40 g/mol, XLogP of 3.35, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine is sourced from PubChem (CID 142012462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).