3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C18H23IN6O2S — CID 164618880

IUPAC3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1I
InChIInChI=1S/C18H23IN6O2S/c19-14-12-24-17(23-11-13-5-2-1-3-6-13)25-16(14)20-8-4-9-21-18(28)22-10-7-15(26)27/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,21,22,28)(H2,20,23,24,25)
InChIKeyRBOMRQBLXTZKIZ-UHFFFAOYSA-N
MW514.39 g/mol
LogP2.43
Rot. Bonds11

About 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164618880) has the molecular formula C18H23IN6O2S and a molecular weight of 514.39 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164618880
Molecular FormulaC18H23IN6O2S
Molecular Weight514.39 g/mol
Exact Mass514.06
IUPAC Name3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1I
InChIInChI=1S/C18H23IN6O2S/c19-14-12-24-17(23-11-13-5-2-1-3-6-13)25-16(14)20-8-4-9-21-18(28)22-10-7-15(26)27/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,21,22,28)(H2,20,23,24,25)
InChIKeyRBOMRQBLXTZKIZ-UHFFFAOYSA-N
XLogP2.43
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164618880) is 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1I.
What is the InChIKey of 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is RBOMRQBLXTZKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN6O2S/c19-14-12-24-17(23-11-13-5-2-1-3-6-13)25-16(14)20-8-4-9-21-18(28)22-10-7-15(26)27/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,21,22,28)(H2,20,23,24,25).
What are the key properties of 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 514.39 g/mol, XLogP of 2.43, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(benzylamino)-5-iodopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164618880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).