[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea

C16H19N7O2S2 — CID 4988631

IUPAC[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESCc1cc(C)cc(-n2nnn(C3CC(=NNC(N)=S)C4OCC3O4)c2=S)c1
InChIInChI=1S/C16H19N7O2S2/c1-8-3-9(2)5-10(4-8)22-16(27)23(21-20-22)12-6-11(18-19-15(17)26)14-24-7-13(12)25-14/h3-5,12-14H,6-7H2,1-2H3,(H3,17,19,26)
InChIKeyFFLINNROFJNWBV-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.29
Rot. Bonds3

About [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea

[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (PubChem CID 4988631) has the molecular formula C16H19N7O2S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
PubChem CID4988631
Molecular FormulaC16H19N7O2S2
Molecular Weight405.51 g/mol
Exact Mass405.10
IUPAC Name[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESCc1cc(C)cc(-n2nnn(C3CC(=NNC(N)=S)C4OCC3O4)c2=S)c1
InChIInChI=1S/C16H19N7O2S2/c1-8-3-9(2)5-10(4-8)22-16(27)23(21-20-22)12-6-11(18-19-15(17)26)14-24-7-13(12)25-14/h3-5,12-14H,6-7H2,1-2H3,(H3,17,19,26)
InChIKeyFFLINNROFJNWBV-UHFFFAOYSA-N
XLogP1.29
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The IUPAC name of [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (CID 4988631) is [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.
What is the SMILES notation for [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The canonical SMILES for [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is Cc1cc(C)cc(-n2nnn(C3CC(=NNC(N)=S)C4OCC3O4)c2=S)c1.
What is the InChIKey of [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The InChIKey is FFLINNROFJNWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S2/c1-8-3-9(2)5-10(4-8)22-16(27)23(21-20-22)12-6-11(18-19-15(17)26)14-24-7-13(12)25-14/h3-5,12-14H,6-7H2,1-2H3,(H3,17,19,26).
What are the key properties of [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea has a molecular weight of 405.51 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is sourced from PubChem (CID 4988631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).