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

C19H24N8OS2 — CID 123184370

IUPAC1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(N)=N/C(=O)Cc1cccc(-n2cccn2)c1)S/C(N)=N/[H]
InChIInChI=1S/C19H24N8OS2/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/h3-6,9-11,20-21H,1-2,7-8,12H2,(H3,22,23)(H2,24,26,28)/b20-15-,21-16+
InChIKeyKFFFHLXHJGWHHN-MEDLQYOTSA-N
MW444.59 g/mol
LogP3.13
Rot. Bonds8

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

1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate (PubChem CID 123184370) has the molecular formula C19H24N8OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate.

Molecular Properties

Compound Name1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
PubChem CID123184370
Molecular FormulaC19H24N8OS2
Molecular Weight444.59 g/mol
Exact Mass444.15
IUPAC Name1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(N)=N/C(=O)Cc1cccc(-n2cccn2)c1)S/C(N)=N/[H]
InChIInChI=1S/C19H24N8OS2/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/h3-6,9-11,20-21H,1-2,7-8,12H2,(H3,22,23)(H2,24,26,28)/b20-15-,21-16+
InChIKeyKFFFHLXHJGWHHN-MEDLQYOTSA-N
XLogP3.13
TPSA170.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate
CID 123255713
1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
CID 140634546
2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111425032
[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate
CID 144641135
(3-pyrazol-1-ylphenyl)methanamine;hydrochloride
CID 52988138
N-(diaminomethylidene)-3-pyrazol-1-ylbenzamide
CID 18945125
ethyl 3-pyrazol-1-ylbenzenecarboximidate
CID 175336696
(3-pyrazol-1-ylphenyl)methylazanium
CID 3258757
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417
1-propyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815915
(3-pyrazol-1-ylphenyl) acetate
CID 67940109
1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815931

Frequently Asked Questions

What is the IUPAC name of 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
The IUPAC name of 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate (CID 123184370) is 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate.
What is the SMILES notation for 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
The canonical SMILES for 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate is [H]/N=C(/CCCC/C(=N\[H])S/C(N)=N/C(=O)Cc1cccc(-n2cccn2)c1)S/C(N)=N/[H].
What is the InChIKey of 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
The InChIKey is KFFFHLXHJGWHHN-MEDLQYOTSA-N. The full InChI is InChI=1S/C19H24N8OS2/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/h3-6,9-11,20-21H,1-2,7-8,12H2,(H3,22,23)(H2,24,26,28)/b20-15-,21-16+.
What are the key properties of 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate has a molecular weight of 444.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate is sourced from PubChem (CID 123184370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).