[(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea

C8H15N3OS — CID 65211826

IUPAC[(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea
SMILESCC1(C)C/C(=N\NC(N)=S)CCO1
InChIInChI=1S/C8H15N3OS/c1-8(2)5-6(3-4-12-8)10-11-7(9)13/h3-5H2,1-2H3,(H3,9,11,13)/b10-6-
InChIKeyXELNTHMHKQBDOD-POHAHGRESA-N
MW201.29 g/mol
LogP0.76
Rot. Bonds1

About [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea

[(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea (PubChem CID 65211826) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea
PubChem CID65211826
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name[(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea
SMILESCC1(C)C/C(=N\NC(N)=S)CCO1
InChIInChI=1S/C8H15N3OS/c1-8(2)5-6(3-4-12-8)10-11-7(9)13/h3-5H2,1-2H3,(H3,9,11,13)/b10-6-
InChIKeyXELNTHMHKQBDOD-POHAHGRESA-N
XLogP0.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea?
The IUPAC name of [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea (CID 65211826) is [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea.
What is the SMILES notation for [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea?
The canonical SMILES for [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea is CC1(C)C/C(=N\NC(N)=S)CCO1.
What is the InChIKey of [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea?
The InChIKey is XELNTHMHKQBDOD-POHAHGRESA-N. The full InChI is InChI=1S/C8H15N3OS/c1-8(2)5-6(3-4-12-8)10-11-7(9)13/h3-5H2,1-2H3,(H3,9,11,13)/b10-6-.
What are the key properties of [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea?
[(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea has a molecular weight of 201.29 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea is sourced from PubChem (CID 65211826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).