[(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea

C7H11N3O2S — CID 132585721

IUPAC[(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea
SMILESCC1(C)COC(=O)/C1=N\NC(N)=S
InChIInChI=1S/C7H11N3O2S/c1-7(2)3-12-5(11)4(7)9-10-6(8)13/h3H2,1-2H3,(H3,8,10,13)/b9-4+
InChIKeyBWPSBMJUBREDMG-RUDMXATFSA-N
MW201.25 g/mol
LogP-0.24
Rot. Bonds1

About [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea

[(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea (PubChem CID 132585721) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea
PubChem CID132585721
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name[(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea
SMILESCC1(C)COC(=O)/C1=N\NC(N)=S
InChIInChI=1S/C7H11N3O2S/c1-7(2)3-12-5(11)4(7)9-10-6(8)13/h3H2,1-2H3,(H3,8,10,13)/b9-4+
InChIKeyBWPSBMJUBREDMG-RUDMXATFSA-N
XLogP-0.24
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea?
The IUPAC name of [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea (CID 132585721) is [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea.
What is the SMILES notation for [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea?
The canonical SMILES for [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea is CC1(C)COC(=O)/C1=N\NC(N)=S.
What is the InChIKey of [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea?
The InChIKey is BWPSBMJUBREDMG-RUDMXATFSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-7(2)3-12-5(11)4(7)9-10-6(8)13/h3H2,1-2H3,(H3,8,10,13)/b9-4+.
What are the key properties of [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea?
[(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea has a molecular weight of 201.25 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]thiourea is sourced from PubChem (CID 132585721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).