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

C22H34N6O3S4 — CID 143077211

IUPAC2-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
SMILESCCN1CCN(S(=O)(=O)c2scc(/N=C(N)/C(=N/[C@@H](c3cc(C)c(C)s3)C(C)C)NS)c2O)CC1
InChIInChI=1S/C22H34N6O3S4/c1-6-27-7-9-28(10-8-27)35(30,31)22-19(29)16(12-33-22)24-20(23)21(26-32)25-18(13(2)3)17-11-14(4)15(5)34-17/h11-13,18,29,32H,6-10H2,1-5H3,(H2,23,24)(H,25,26)/t18-/m1/s1
InChIKeyAZQPZBWXROQNMR-GOSISDBHSA-N
MW558.82 g/mol
LogP3.68
Rot. Bonds7

About 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

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 (PubChem CID 143077211) has the molecular formula C22H34N6O3S4 and a molecular weight of 558.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID143077211
Molecular FormulaC22H34N6O3S4
Molecular Weight558.82 g/mol
Exact Mass558.16
IUPAC Name2-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
SMILESCCN1CCN(S(=O)(=O)c2scc(/N=C(N)/C(=N/[C@@H](c3cc(C)c(C)s3)C(C)C)NS)c2O)CC1
InChIInChI=1S/C22H34N6O3S4/c1-6-27-7-9-28(10-8-27)35(30,31)22-19(29)16(12-33-22)24-20(23)21(26-32)25-18(13(2)3)17-11-14(4)15(5)34-17/h11-13,18,29,32H,6-10H2,1-5H3,(H2,23,24)(H,25,26)/t18-/m1/s1
InChIKeyAZQPZBWXROQNMR-GOSISDBHSA-N
XLogP3.68
TPSA123.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.82
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(S(=O)(=O)c2scc(/N=C(N)/C(=N/[C@@H](c3cc(C)c(C)s3)C(C)C)NS)c2O)CC1.
What is the InChIKey of 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?
The InChIKey is AZQPZBWXROQNMR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N6O3S4/c1-6-27-7-9-28(10-8-27)35(30,31)22-19(29)16(12-33-22)24-20(23)21(26-32)25-18(13(2)3)17-11-14(4)15(5)34-17/h11-13,18,29,32H,6-10H2,1-5H3,(H2,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.82 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143077211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).