[(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea

C14H15N7O2S — CID 6343287

IUPAC[(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@H]1O2
InChIInChI=1S/C14H15N7O2S/c15-14(24)18-16-9-6-10(11-7-22-13(9)23-11)21-12(17-19-20-21)8-4-2-1-3-5-8/h1-5,10-11,13H,6-7H2,(H3,15,18,24)/b16-9+/t10-,11+,13+/m1/s1
InChIKeyVADMSKYWFQXCTI-VETDHQSRSA-N
MW345.39 g/mol
LogP0.22
Rot. Bonds3

About [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea

[(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (PubChem CID 6343287) has the molecular formula C14H15N7O2S and a molecular weight of 345.39 g/mol. Its IUPAC name is [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
PubChem CID6343287
Molecular FormulaC14H15N7O2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name[(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@H]1O2
InChIInChI=1S/C14H15N7O2S/c15-14(24)18-16-9-6-10(11-7-22-13(9)23-11)21-12(17-19-20-21)8-4-2-1-3-5-8/h1-5,10-11,13H,6-7H2,(H3,15,18,24)/b16-9+/t10-,11+,13+/m1/s1
InChIKeyVADMSKYWFQXCTI-VETDHQSRSA-N
XLogP0.22
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The IUPAC name of [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (CID 6343287) is [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is NC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@H]1O2.
What is the InChIKey of [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The InChIKey is VADMSKYWFQXCTI-VETDHQSRSA-N. The full InChI is InChI=1S/C14H15N7O2S/c15-14(24)18-16-9-6-10(11-7-22-13(9)23-11)21-12(17-19-20-21)8-4-2-1-3-5-8/h1-5,10-11,13H,6-7H2,(H3,15,18,24)/b16-9+/t10-,11+,13+/m1/s1.
What are the key properties of [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
[(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea has a molecular weight of 345.39 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is sourced from PubChem (CID 6343287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).