6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate

C27H29N9O2S2 — CID 140857062

IUPAC6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc2[nH]ncc12)S/C(CC(=O)Cc1cccc2[nH]ncc12)=N/[H]
InChIInChI=1S/C27H29N9O2S2/c28-23(39-25(30)13-18(37)11-16-5-3-7-21-19(16)14-32-35-21)9-1-2-10-24(29)40-27(31)34-26(38)12-17-6-4-8-22-20(17)15-33-36-22/h3-8,14-15,28-30H,1-2,9-13H2,(H,32,35)(H,33,36)(H2,31,34,38)/b28-23-,29-24+,30-25+
InChIKeyBHYKPVPNLIEVRL-HYLFYXMZSA-N
MW575.72 g/mol
LogP5.19
Rot. Bonds11

About 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate

6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate (PubChem CID 140857062) has the molecular formula C27H29N9O2S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate.

Molecular Properties

Compound Name6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate
PubChem CID140857062
Molecular FormulaC27H29N9O2S2
Molecular Weight575.72 g/mol
Exact Mass575.19
IUPAC Name6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc2[nH]ncc12)S/C(CC(=O)Cc1cccc2[nH]ncc12)=N/[H]
InChIInChI=1S/C27H29N9O2S2/c28-23(39-25(30)13-18(37)11-16-5-3-7-21-19(16)14-32-35-21)9-1-2-10-24(29)40-27(31)34-26(38)12-17-6-4-8-22-20(17)15-33-36-22/h3-8,14-15,28-30H,1-2,9-13H2,(H,32,35)(H,33,36)(H2,31,34,38)/b28-23-,29-24+,30-25+
InChIKeyBHYKPVPNLIEVRL-HYLFYXMZSA-N
XLogP5.19
TPSA198.93 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 55.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

6-(1H-indazol-4-ylamino)-6-oxohexanoic acid
CID 54866853
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4-chloro-N-(1H-indazol-4-yl)butanamide
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N-(1H-indazol-4-yl)pentanamide
CID 110479421
N-[2-[(1H-indazol-4-ylamino)methyl]phenyl]acetamide
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N-(1H-indazol-4-yl)propanamide
CID 61035756
4,5-dichloro-N-(1H-indazol-4-ylmethyl)thiophene-2-carboxamide
CID 137453812
2-fluoro-6-[(1H-indazol-4-ylamino)methyl]phenol
CID 112606607
3-(dimethylamino)-N-(1H-indazol-4-yl)propanamide
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2-amino-N-(1H-indazol-4-yl)-3,3-dimethylbutanamide
CID 76887328
N-(3-hydroxypropyl)-4-[2-(1H-indazol-4-ylmethylamino)ethyl]benzamide
CID 172895585

Frequently Asked Questions

What is the IUPAC name of 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate?
The IUPAC name of 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate (CID 140857062) is 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate.
What is the SMILES notation for 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate?
The canonical SMILES for 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate is [H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc2[nH]ncc12)S/C(CC(=O)Cc1cccc2[nH]ncc12)=N/[H].
What is the InChIKey of 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate?
The InChIKey is BHYKPVPNLIEVRL-HYLFYXMZSA-N. The full InChI is InChI=1S/C27H29N9O2S2/c28-23(39-25(30)13-18(37)11-16-5-3-7-21-19(16)14-32-35-21)9-1-2-10-24(29)40-27(31)34-26(38)12-17-6-4-8-22-20(17)15-33-36-22/h3-8,14-15,28-30H,1-2,9-13H2,(H,32,35)(H,33,36)(H2,31,34,38)/b28-23-,29-24+,30-25+.
What are the key properties of 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate?
6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate has a molecular weight of 575.72 g/mol, XLogP of 5.19, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate is sourced from PubChem (CID 140857062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).