3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea

C19H28N8O2S — CID 58752032

IUPAC3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2NCCNC(=O)N(C)C)Nc2cccc1c2
InChIInChI=1S/C19H28N8O2S/c1-27(2)19(28)23-10-9-21-16-13-24-18-25-14-6-5-7-15(12-14)30(20,29)11-4-3-8-22-17(16)26-18/h5-7,12-13,20-21H,3-4,8-11H2,1-2H3,(H,23,28)(H2,22,24,25,26)
InChIKeyQMJOPTYZTQGKLA-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.51
Rot. Bonds4

About 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 58752032) has the molecular formula C19H28N8O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID58752032
Molecular FormulaC19H28N8O2S
Molecular Weight432.55 g/mol
Exact Mass432.21
IUPAC Name3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2NCCNC(=O)N(C)C)Nc2cccc1c2
InChIInChI=1S/C19H28N8O2S/c1-27(2)19(28)23-10-9-21-16-13-24-18-25-14-6-5-7-15(12-14)30(20,29)11-4-3-8-22-17(16)26-18/h5-7,12-13,20-21H,3-4,8-11H2,1-2H3,(H,23,28)(H2,22,24,25,26)
InChIKeyQMJOPTYZTQGKLA-UHFFFAOYSA-N
XLogP2.51
TPSA135.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea (CID 58752032) is 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea is [H]N=S1(=O)CCCCNc2nc(ncc2NCCNC(=O)N(C)C)Nc2cccc1c2.
What is the InChIKey of 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is QMJOPTYZTQGKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O2S/c1-27(2)19(28)23-10-9-21-16-13-24-18-25-14-6-5-7-15(12-14)30(20,29)11-4-3-8-22-17(16)26-18/h5-7,12-13,20-21H,3-4,8-11H2,1-2H3,(H,23,28)(H2,22,24,25,26).
What are the key properties of 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 432.55 g/mol, XLogP of 2.51, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 58752032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).