2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine

C20H27ClN4O4S — CID 142012512

IUPAC2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
SMILESCc1ccc(OCCCON=C(N)N)cc1.Cc1ccc(SNCC(=O)O)cc1Cl
InChIInChI=1S/C11H17N3O2.C9H10ClNO2S/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;1-6-2-3-7(4-8(6)10)14-11-5-9(12)13/h3-6H,2,7-8H2,1H3,(H4,12,13,14);2-4,11H,5H2,1H3,(H,12,13)
InChIKeyJUKADTYWGXMKPN-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.30
Rot. Bonds10

About 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine

2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine (PubChem CID 142012512) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
PubChem CID142012512
Molecular FormulaC20H27ClN4O4S
Molecular Weight454.98 g/mol
Exact Mass454.14
IUPAC Name2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
SMILESCc1ccc(OCCCON=C(N)N)cc1.Cc1ccc(SNCC(=O)O)cc1Cl
InChIInChI=1S/C11H17N3O2.C9H10ClNO2S/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;1-6-2-3-7(4-8(6)10)14-11-5-9(12)13/h3-6H,2,7-8H2,1H3,(H4,12,13,14);2-4,11H,5H2,1H3,(H,12,13)
InChIKeyJUKADTYWGXMKPN-UHFFFAOYSA-N
XLogP3.30
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
CID 142012462
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
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 57258256
2-[2-(3-chloro-4-methylphenoxy)ethyl]guanidine
CID 154150076
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
2-[(4-chlorophenyl)sulfanylamino]acetic acid
CID 142012544
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-(4-methylphenoxy)ethanol;thionyl dichloride
CID 91035331
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22687067

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine (CID 142012512) is 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine is Cc1ccc(OCCCON=C(N)N)cc1.Cc1ccc(SNCC(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The InChIKey is JUKADTYWGXMKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C9H10ClNO2S/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;1-6-2-3-7(4-8(6)10)14-11-5-9(12)13/h3-6H,2,7-8H2,1H3,(H4,12,13,14);2-4,11H,5H2,1H3,(H,12,13).
What are the key properties of 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine has a molecular weight of 454.98 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine is sourced from PubChem (CID 142012512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).