2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane

C19H33N5O2S2 — CID 143076515

IUPAC2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane
SMILESCC.CC(C)c1coc(C/N=C(N)/C(N)=N/c2csc(SN)c2O)c1.CCC
InChIInChI=1S/C14H19N5O2S2.C3H8.C2H6/c1-7(2)8-3-9(21-5-8)4-18-12(15)13(16)19-10-6-22-14(23-17)11(10)20;1-3-2;1-2/h3,5-7,20H,4,17H2,1-2H3,(H2,15,18)(H2,16,19);3H2,1-2H3;1-2H3
InChIKeyFFYSQJDUBCYNDB-UHFFFAOYSA-N
MW427.64 g/mol
LogP5.12
Rot. Bonds5

About 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane

2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane (PubChem CID 143076515) has the molecular formula C19H33N5O2S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane.

Molecular Properties

Compound Name2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane
PubChem CID143076515
Molecular FormulaC19H33N5O2S2
Molecular Weight427.64 g/mol
Exact Mass427.21
IUPAC Name2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane
SMILESCC.CC(C)c1coc(C/N=C(N)/C(N)=N/c2csc(SN)c2O)c1.CCC
InChIInChI=1S/C14H19N5O2S2.C3H8.C2H6/c1-7(2)8-3-9(21-5-8)4-18-12(15)13(16)19-10-6-22-14(23-17)11(10)20;1-3-2;1-2/h3,5-7,20H,4,17H2,1-2H3,(H2,15,18)(H2,16,19);3H2,1-2H3;1-2H3
InChIKeyFFYSQJDUBCYNDB-UHFFFAOYSA-N
XLogP5.12
TPSA136.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane
CID 143080263
1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide
CID 163616522
ethane;2-methylpropane;(4-propan-2-ylfuran-2-yl)methanamine
CID 142883519
acetylene;4-[[5,6-diamino-3-[(4-propan-2-ylfuran-2-yl)methylimino]pyrazin-2-ylidene]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide;2-methylpropane
CID 143389391
1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4-methylfuran-2-yl)propyl]ethanediimidamide
CID 143077285
(1S)-1-(4-propan-2-ylfuran-2-yl)propan-1-amine
CID 124653595
2-(4-methylthiophen-2-yl)-4-propan-2-ylfuran
CID 163232999
ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
CID 45260371
4-amino-2-(diethylaminosulfanyl)thiophen-3-ol
CID 89295801
1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide
CID 143076446
acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane
CID 143076585
4-propan-2-yl-2-(4-propan-2-ylthiophen-2-yl)furan;2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)thiophene
CID 163233159

Frequently Asked Questions

What is the IUPAC name of 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane?
The IUPAC name of 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane (CID 143076515) is 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane.
What is the SMILES notation for 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane?
The canonical SMILES for 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane is CC.CC(C)c1coc(C/N=C(N)/C(N)=N/c2csc(SN)c2O)c1.CCC.
What is the InChIKey of 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane?
The InChIKey is FFYSQJDUBCYNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S2.C3H8.C2H6/c1-7(2)8-3-9(21-5-8)4-18-12(15)13(16)19-10-6-22-14(23-17)11(10)20;1-3-2;1-2/h3,5-7,20H,4,17H2,1-2H3,(H2,15,18)(H2,16,19);3H2,1-2H3;1-2H3.
What are the key properties of 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane?
2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane has a molecular weight of 427.64 g/mol, XLogP of 5.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(5-aminosulfanyl-4-hydroxythiophen-3-yl)-1-N'-[(4-propan-2-ylfuran-2-yl)methyl]ethanediimidamide;ethane;propane is sourced from PubChem (CID 143076515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).