1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea

C27H32N6O2S — CID 137119435

IUPAC1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea
SMILESOc1c(C=NNC(=S)NN=Cc2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C27H32N6O2S/c34-25-19(13-17-5-1-9-32-11-3-7-21(25)23(17)32)15-28-30-27(36)31-29-16-20-14-18-6-2-10-33-12-4-8-22(24(18)33)26(20)35/h13-16,34-35H,1-12H2,(H2,30,31,36)
InChIKeyVOXATACAHBIJTQ-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.33
Rot. Bonds4

About 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea

1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea (PubChem CID 137119435) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea
PubChem CID137119435
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea
SMILESOc1c(C=NNC(=S)NN=Cc2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C27H32N6O2S/c34-25-19(13-17-5-1-9-32-11-3-7-21(25)23(17)32)15-28-30-27(36)31-29-16-20-14-18-6-2-10-33-12-4-8-22(24(18)33)26(20)35/h13-16,34-35H,1-12H2,(H2,30,31,36)
InChIKeyVOXATACAHBIJTQ-UHFFFAOYSA-N
XLogP3.33
TPSA95.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea (CID 137119435) is 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea is Oc1c(C=NNC(=S)NN=Cc2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2.
What is the InChIKey of 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea?
The InChIKey is VOXATACAHBIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c34-25-19(13-17-5-1-9-32-11-3-7-21(25)23(17)32)15-28-30-27(36)31-29-16-20-14-18-6-2-10-33-12-4-8-22(24(18)33)26(20)35/h13-16,34-35H,1-12H2,(H2,30,31,36).
What are the key properties of 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea?
1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea has a molecular weight of 504.66 g/mol, XLogP of 3.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea is sourced from PubChem (CID 137119435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).