2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide

C17H25N5O4S3 — CID 89246290

IUPAC2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide
SMILESCC[C@@H](/N=C(N)/C(=N/c1csc(S(=O)(=O)N(C)C)c1O)NSC)c1ccc(C)o1
InChIInChI=1S/C17H25N5O4S3/c1-6-11(13-8-7-10(2)26-13)19-15(18)16(21-27-5)20-12-9-28-17(14(12)23)29(24,25)22(3)4/h7-9,11,23H,6H2,1-5H3,(H2,18,19)(H,20,21)/t11-/m1/s1
InChIKeyBZWKLONMDYAIIA-LLVKDONJSA-N
MW459.62 g/mol
LogP3.01
Rot. Bonds7

About 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide

2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide (PubChem CID 89246290) has the molecular formula C17H25N5O4S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide.

Molecular Properties

Compound Name2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide
PubChem CID89246290
Molecular FormulaC17H25N5O4S3
Molecular Weight459.62 g/mol
Exact Mass459.11
IUPAC Name2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide
SMILESCC[C@@H](/N=C(N)/C(=N/c1csc(S(=O)(=O)N(C)C)c1O)NSC)c1ccc(C)o1
InChIInChI=1S/C17H25N5O4S3/c1-6-11(13-8-7-10(2)26-13)19-15(18)16(21-27-5)20-12-9-28-17(14(12)23)29(24,25)22(3)4/h7-9,11,23H,6H2,1-5H3,(H2,18,19)(H,20,21)/t11-/m1/s1
InChIKeyBZWKLONMDYAIIA-LLVKDONJSA-N
XLogP3.01
TPSA133.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide?
The IUPAC name of 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide (CID 89246290) is 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide.
What is the SMILES notation for 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide?
The canonical SMILES for 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide is CC[C@@H](/N=C(N)/C(=N/c1csc(S(=O)(=O)N(C)C)c1O)NSC)c1ccc(C)o1.
What is the InChIKey of 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide?
The InChIKey is BZWKLONMDYAIIA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N5O4S3/c1-6-11(13-8-7-10(2)26-13)19-15(18)16(21-27-5)20-12-9-28-17(14(12)23)29(24,25)22(3)4/h7-9,11,23H,6H2,1-5H3,(H2,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide?
2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide has a molecular weight of 459.62 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-[5-(dimethylsulfamoyl)-4-hydroxythiophen-3-yl]-1-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-methylsulfanylethanediimidamide is sourced from PubChem (CID 89246290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).