[(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea

C10H10N4O2S — CID 168534975

IUPAC[(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H10N4O2S/c11-10(17)14-12-4-6-1-2-8-7(3-6)13-9(15)5-16-8/h1-4H,5H2,(H,13,15)(H3,11,14,17)
InChIKeyJGYRJZYDWDMIAC-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.18
Rot. Bonds2

About [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea

[(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea (PubChem CID 168534975) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea
PubChem CID168534975
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name[(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H10N4O2S/c11-10(17)14-12-4-6-1-2-8-7(3-6)13-9(15)5-16-8/h1-4H,5H2,(H,13,15)(H3,11,14,17)
InChIKeyJGYRJZYDWDMIAC-UHFFFAOYSA-N
XLogP0.18
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
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 [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea?
The IUPAC name of [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea (CID 168534975) is [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea?
The canonical SMILES for [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea?
The InChIKey is JGYRJZYDWDMIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-10(17)14-12-4-6-1-2-8-7(3-6)13-9(15)5-16-8/h1-4H,5H2,(H,13,15)(H3,11,14,17).
What are the key properties of [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea?
[(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea has a molecular weight of 250.28 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-oxo-4H-1,4-benzoxazin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 168534975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).