tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

C21H27N7O2S — CID 172753368

IUPACtert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN(C)c1cccnc1NC(=S)N=C(N)c1nccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H27N7O2S/c1-21(2,3)30-20(29)28-11-13-8-10-23-16(14(13)12-28)17(22)25-19(31)26-18-15(27(4)5)7-6-9-24-18/h6-10H,11-12H2,1-5H3,(H3,22,24,25,26,31)
InChIKeyKRLYWJNHFJSATD-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 172753368) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID172753368
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN(C)c1cccnc1NC(=S)N=C(N)c1nccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H27N7O2S/c1-21(2,3)30-20(29)28-11-13-8-10-23-16(14(13)12-28)17(22)25-19(31)26-18-15(27(4)5)7-6-9-24-18/h6-10H,11-12H2,1-5H3,(H3,22,24,25,26,31)
InChIKeyKRLYWJNHFJSATD-UHFFFAOYSA-N
XLogP2.90
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-[carbamoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-2-carboxylate
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CID 142785142
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 172753368) is tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is CN(C)c1cccnc1NC(=S)N=C(N)c1nccc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is KRLYWJNHFJSATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-21(2,3)30-20(29)28-11-13-8-10-23-16(14(13)12-28)17(22)25-19(31)26-18-15(27(4)5)7-6-9-24-18/h6-10H,11-12H2,1-5H3,(H3,22,24,25,26,31).
What are the key properties of tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 172753368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).