(2H-1,4-benzoxazin-3-ylamino)thiourea

C9H10N4OS — CID 14435822

IUPAC(2H-1,4-benzoxazin-3-ylamino)thiourea
SMILESNC(=S)NNC1=Nc2ccccc2OC1
InChIInChI=1S/C9H10N4OS/c10-9(15)13-12-8-5-14-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,11,12)(H3,10,13,15)
InChIKeySBTZPCRPGGNPCO-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.45
Rot. Bonds

About (2H-1,4-benzoxazin-3-ylamino)thiourea

(2H-1,4-benzoxazin-3-ylamino)thiourea (PubChem CID 14435822) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is (2H-1,4-benzoxazin-3-ylamino)thiourea.

Molecular Properties

Compound Name(2H-1,4-benzoxazin-3-ylamino)thiourea
PubChem CID14435822
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name(2H-1,4-benzoxazin-3-ylamino)thiourea
SMILESNC(=S)NNC1=Nc2ccccc2OC1
InChIInChI=1S/C9H10N4OS/c10-9(15)13-12-8-5-14-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,11,12)(H3,10,13,15)
InChIKeySBTZPCRPGGNPCO-UHFFFAOYSA-N
XLogP0.45
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2H-1,4-benzoxazin-3-ylamino)thiourea?
The IUPAC name of (2H-1,4-benzoxazin-3-ylamino)thiourea (CID 14435822) is (2H-1,4-benzoxazin-3-ylamino)thiourea.
What is the SMILES notation for (2H-1,4-benzoxazin-3-ylamino)thiourea?
The canonical SMILES for (2H-1,4-benzoxazin-3-ylamino)thiourea is NC(=S)NNC1=Nc2ccccc2OC1.
What is the InChIKey of (2H-1,4-benzoxazin-3-ylamino)thiourea?
The InChIKey is SBTZPCRPGGNPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c10-9(15)13-12-8-5-14-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,11,12)(H3,10,13,15).
What are the key properties of (2H-1,4-benzoxazin-3-ylamino)thiourea?
(2H-1,4-benzoxazin-3-ylamino)thiourea has a molecular weight of 222.27 g/mol, XLogP of 0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2H-1,4-benzoxazin-3-ylamino)thiourea is sourced from PubChem (CID 14435822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).