1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate

C19H26N8OS2 — CID 123255713

IUPAC1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])SC(N)=NC(O)Cc1cccc(-n2cccn2)c1)S/C(N)=N/[H]
InChIInChI=1S/C19H26N8OS2/c20-15(29-18(22)23)7-1-2-8-16(21)30-19(24)26-17(28)12-13-5-3-6-14(11-13)27-10-4-9-25-27/h3-6,9-11,17,20-21,28H,1-2,7-8,12H2,(H3,22,23)(H2,24,26)/b20-15-,21-16+
InChIKeyBFCDVFNNYRBDOM-MEDLQYOTSA-N
MW446.61 g/mol
LogP2.92
Rot. Bonds9

About 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate

1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate (PubChem CID 123255713) has the molecular formula C19H26N8OS2 and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate.

Molecular Properties

Compound Name1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate
PubChem CID123255713
Molecular FormulaC19H26N8OS2
Molecular Weight446.61 g/mol
Exact Mass446.17
IUPAC Name1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])SC(N)=NC(O)Cc1cccc(-n2cccn2)c1)S/C(N)=N/[H]
InChIInChI=1S/C19H26N8OS2/c20-15(29-18(22)23)7-1-2-8-16(21)30-19(24)26-17(28)12-13-5-3-6-14(11-13)27-10-4-9-25-27/h3-6,9-11,17,20-21,28H,1-2,7-8,12H2,(H3,22,23)(H2,24,26)/b20-15-,21-16+
InChIKeyBFCDVFNNYRBDOM-MEDLQYOTSA-N
XLogP2.92
TPSA174.00 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate?
The IUPAC name of 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate (CID 123255713) is 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate.
What is the SMILES notation for 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate?
The canonical SMILES for 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate is [H]/N=C(/CCCC/C(=N\[H])SC(N)=NC(O)Cc1cccc(-n2cccn2)c1)S/C(N)=N/[H].
What is the InChIKey of 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate?
The InChIKey is BFCDVFNNYRBDOM-MEDLQYOTSA-N. The full InChI is InChI=1S/C19H26N8OS2/c20-15(29-18(22)23)7-1-2-8-16(21)30-19(24)26-17(28)12-13-5-3-6-14(11-13)27-10-4-9-25-27/h3-6,9-11,17,20-21,28H,1-2,7-8,12H2,(H3,22,23)(H2,24,26)/b20-15-,21-16+.
What are the key properties of 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate?
1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate has a molecular weight of 446.61 g/mol, XLogP of 2.92, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate is sourced from PubChem (CID 123255713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).