tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate

C18H24N6O2S — CID 124584411

IUPACtert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate
SMILESCc1cc([C@@H]2[C@@H](C(N)=S)CCN2C(=O)OC(C)(C)C)nc(-n2ccnc2)n1
InChIInChI=1S/C18H24N6O2S/c1-11-9-13(22-16(21-11)23-8-6-20-10-23)14-12(15(19)27)5-7-24(14)17(25)26-18(2,3)4/h6,8-10,12,14H,5,7H2,1-4H3,(H2,19,27)/t12-,14-/m0/s1
InChIKeyARMDGXYDZCFWHB-JSGCOSHPSA-N
MW388.50 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 124584411) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate
PubChem CID124584411
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Nametert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate
SMILESCc1cc([C@@H]2[C@@H](C(N)=S)CCN2C(=O)OC(C)(C)C)nc(-n2ccnc2)n1
InChIInChI=1S/C18H24N6O2S/c1-11-9-13(22-16(21-11)23-8-6-20-10-23)14-12(15(19)27)5-7-24(14)17(25)26-18(2,3)4/h6,8-10,12,14H,5,7H2,1-4H3,(H2,19,27)/t12-,14-/m0/s1
InChIKeyARMDGXYDZCFWHB-JSGCOSHPSA-N
XLogP2.55
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate (CID 124584411) is tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate is Cc1cc([C@@H]2[C@@H](C(N)=S)CCN2C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.
What is the InChIKey of tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is ARMDGXYDZCFWHB-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-11-9-13(22-16(21-11)23-8-6-20-10-23)14-12(15(19)27)5-7-24(14)17(25)26-18(2,3)4/h6,8-10,12,14H,5,7H2,1-4H3,(H2,19,27)/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-carbamothioyl-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124584411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).