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

C15H17N7O2S — CID 16761501

IUPAC[(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESCc1ccc(-c2nnnn2[C@@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C15H17N7O2S/c1-8-2-4-9(5-3-8)13-18-20-21-22(13)11-6-10(17-19-15(16)25)14-23-7-12(11)24-14/h2-5,11-12,14H,6-7H2,1H3,(H3,16,19,25)/b17-10+/t11-,12+,14+/m1/s1
InChIKeyYYSSBGGIXORYLW-CINXWKKMSA-N
MW359.42 g/mol
LogP0.52
Rot. Bonds3

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

[(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (PubChem CID 16761501) has the molecular formula C15H17N7O2S and a molecular weight of 359.42 g/mol. Its IUPAC name is [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
PubChem CID16761501
Molecular FormulaC15H17N7O2S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Name[(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESCc1ccc(-c2nnnn2[C@@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C15H17N7O2S/c1-8-2-4-9(5-3-8)13-18-20-21-22(13)11-6-10(17-19-15(16)25)14-23-7-12(11)24-14/h2-5,11-12,14H,6-7H2,1H3,(H3,16,19,25)/b17-10+/t11-,12+,14+/m1/s1
InChIKeyYYSSBGGIXORYLW-CINXWKKMSA-N
XLogP0.52
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.52
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'}

Analyze [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The IUPAC name of [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (CID 16761501) is [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-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-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is Cc1ccc(-c2nnnn2[C@@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@@H]2O3)cc1.
What is the InChIKey of [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The InChIKey is YYSSBGGIXORYLW-CINXWKKMSA-N. The full InChI is InChI=1S/C15H17N7O2S/c1-8-2-4-9(5-3-8)13-18-20-21-22(13)11-6-10(17-19-15(16)25)14-23-7-12(11)24-14/h2-5,11-12,14H,6-7H2,1H3,(H3,16,19,25)/b17-10+/t11-,12+,14+/m1/s1.
What are the key properties of [(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
[(E)-[(1R,2R,5S)-2-[5-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea has a molecular weight of 359.42 g/mol, XLogP of 0.52, 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-(4-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is sourced from PubChem (CID 16761501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).