tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate

C22H23N7O3S — CID 122522748

IUPACtert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate
SMILESCn1cnc2c(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)cccc21
InChIInChI=1S/C22H23N7O3S/c1-22(2,3)32-21(31)29-16-9-8-14(10-13(16)11-24-29)25-20(33)27-26-19(30)15-6-5-7-17-18(15)23-12-28(17)4/h5-12H,1-4H3,(H,26,30)(H2,25,27,33)
InChIKeyBUSJCBNVQFVKIH-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate

tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate (PubChem CID 122522748) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate
PubChem CID122522748
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Nametert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate
SMILESCn1cnc2c(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)cccc21
InChIInChI=1S/C22H23N7O3S/c1-22(2,3)32-21(31)29-16-9-8-14(10-13(16)11-24-29)25-20(33)27-26-19(30)15-6-5-7-17-18(15)23-12-28(17)4/h5-12H,1-4H3,(H,26,30)(H2,25,27,33)
InChIKeyBUSJCBNVQFVKIH-UHFFFAOYSA-N
XLogP3.34
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate (CID 122522748) is tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate is Cn1cnc2c(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)cccc21.
What is the InChIKey of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate?
The InChIKey is BUSJCBNVQFVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-22(2,3)32-21(31)29-16-9-8-14(10-13(16)11-24-29)25-20(33)27-26-19(30)15-6-5-7-17-18(15)23-12-28(17)4/h5-12H,1-4H3,(H,26,30)(H2,25,27,33).
What are the key properties of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate?
tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate is sourced from PubChem (CID 122522748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).