2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine

C17H23ClN4O4S2 — CID 142012504

IUPAC2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
SMILESCc1ccc(OCCCON=C(N)N)cc1.O=C(O)CNSc1ccc(Cl)s1
InChIInChI=1S/C11H17N3O2.C6H6ClNO2S2/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;7-4-1-2-6(11-4)12-8-3-5(9)10/h3-6H,2,7-8H2,1H3,(H4,12,13,14);1-2,8H,3H2,(H,9,10)
InChIKeyORAFXAWZZHXGJA-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.05
Rot. Bonds10

About 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine

2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine (PubChem CID 142012504) has the molecular formula C17H23ClN4O4S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
PubChem CID142012504
Molecular FormulaC17H23ClN4O4S2
Molecular Weight446.98 g/mol
Exact Mass446.08
IUPAC Name2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
SMILESCc1ccc(OCCCON=C(N)N)cc1.O=C(O)CNSc1ccc(Cl)s1
InChIInChI=1S/C11H17N3O2.C6H6ClNO2S2/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;7-4-1-2-6(11-4)12-8-3-5(9)10/h3-6H,2,7-8H2,1H3,(H4,12,13,14);1-2,8H,3H2,(H,9,10)
InChIKeyORAFXAWZZHXGJA-UHFFFAOYSA-N
XLogP3.05
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.05
H-Bond Donors ≤ 54
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-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
CID 142012462
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
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-(4-methylphenoxy)ethanol;thionyl dichloride
CID 91035331
2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322529
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
2-[3-(4-fluorophenoxy)propoxy]guanidine;nitric acid
CID 117067931
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
CID 117098039

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine (CID 142012504) is 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine is Cc1ccc(OCCCON=C(N)N)cc1.O=C(O)CNSc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
The InChIKey is ORAFXAWZZHXGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C6H6ClNO2S2/c1-9-3-5-10(6-4-9)15-7-2-8-16-14-11(12)13;7-4-1-2-6(11-4)12-8-3-5(9)10/h3-6H,2,7-8H2,1H3,(H4,12,13,14);1-2,8H,3H2,(H,9,10).
What are the key properties of 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine?
2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine has a molecular weight of 446.98 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine is sourced from PubChem (CID 142012504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).