1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide

C21H33N5O4S2 — CID 163616522

IUPAC1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide
SMILESCCN(CC)S(=O)(=O)c1scc(/N=C(N)/C(N)=N/[C@@H](c2cc(C(C)C)co2)C(C)C)c1O
InChIInChI=1S/C21H33N5O4S2/c1-7-26(8-2)32(28,29)21-18(27)15(11-31-21)24-19(22)20(23)25-17(13(5)6)16-9-14(10-30-16)12(3)4/h9-13,17,27H,7-8H2,1-6H3,(H2,22,24)(H2,23,25)/t17-/m1/s1
InChIKeyHKLVJYFAVFQNIS-QGZVFWFLSA-N
MW483.66 g/mol
LogP3.94
Rot. Bonds9

About 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide

1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide (PubChem CID 163616522) has the molecular formula C21H33N5O4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide.

Molecular Properties

Compound Name1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide
PubChem CID163616522
Molecular FormulaC21H33N5O4S2
Molecular Weight483.66 g/mol
Exact Mass483.20
IUPAC Name1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide
SMILESCCN(CC)S(=O)(=O)c1scc(/N=C(N)/C(N)=N/[C@@H](c2cc(C(C)C)co2)C(C)C)c1O
InChIInChI=1S/C21H33N5O4S2/c1-7-26(8-2)32(28,29)21-18(27)15(11-31-21)24-19(22)20(23)25-17(13(5)6)16-9-14(10-30-16)12(3)4/h9-13,17,27H,7-8H2,1-6H3,(H2,22,24)(H2,23,25)/t17-/m1/s1
InChIKeyHKLVJYFAVFQNIS-QGZVFWFLSA-N
XLogP3.94
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.94
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4-methylfuran-2-yl)propyl]ethanediimidamide
CID 143077285
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
4-amino-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 20795777
N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
CID 173479414
N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
CID 173479053
N,N-diethyl-3-hydroxy-4-prop-1-en-2-ylthiophene-2-sulfonamide
CID 89297671
2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide
CID 89246290
3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
CID 24855513
2-N'-[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]-1-N'-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-hydroxythiophen-3-yl]-2-N-sulfanylethanediimidamide
CID 143077211
[diethylamino-[3-hydroxy-4-[[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-2-yl]-oxo-λ6-sulfanylidene]oxidanium
CID 163659352
4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 173478840
3-hydroxy-N,N-dimethyl-4-propan-2-ylthiophene-2-sulfonamide
CID 20795759

Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide?
The IUPAC name of 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide (CID 163616522) is 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide.
What is the SMILES notation for 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide?
The canonical SMILES for 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide is CCN(CC)S(=O)(=O)c1scc(/N=C(N)/C(N)=N/[C@@H](c2cc(C(C)C)co2)C(C)C)c1O.
What is the InChIKey of 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide?
The InChIKey is HKLVJYFAVFQNIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N5O4S2/c1-7-26(8-2)32(28,29)21-18(27)15(11-31-21)24-19(22)20(23)25-17(13(5)6)16-9-14(10-30-16)12(3)4/h9-13,17,27H,7-8H2,1-6H3,(H2,22,24)(H2,23,25)/t17-/m1/s1.
What are the key properties of 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide?
1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide has a molecular weight of 483.66 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]-2-N'-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]ethanediimidamide is sourced from PubChem (CID 163616522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).