1-(1,3-benzoxazol-6-yl)-3-ethylthiourea

C10H11N3OS — CID 3845244

IUPAC1-(1,3-benzoxazol-6-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc2ncoc2c1
InChIInChI=1S/C10H11N3OS/c1-2-11-10(15)13-7-3-4-8-9(5-7)14-6-12-8/h3-6H,2H2,1H3,(H2,11,13,15)
InChIKeyRNLAGFDBVAGZNB-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.13
Rot. Bonds2

About 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea

1-(1,3-benzoxazol-6-yl)-3-ethylthiourea (PubChem CID 3845244) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-yl)-3-ethylthiourea
PubChem CID3845244
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name1-(1,3-benzoxazol-6-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc2ncoc2c1
InChIInChI=1S/C10H11N3OS/c1-2-11-10(15)13-7-3-4-8-9(5-7)14-6-12-8/h3-6H,2H2,1H3,(H2,11,13,15)
InChIKeyRNLAGFDBVAGZNB-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea?
The IUPAC name of 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea (CID 3845244) is 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea.
What is the SMILES notation for 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea?
The canonical SMILES for 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea is CCNC(=S)Nc1ccc2ncoc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea?
The InChIKey is RNLAGFDBVAGZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-11-10(15)13-7-3-4-8-9(5-7)14-6-12-8/h3-6H,2H2,1H3,(H2,11,13,15).
What are the key properties of 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea?
1-(1,3-benzoxazol-6-yl)-3-ethylthiourea has a molecular weight of 221.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-yl)-3-ethylthiourea is sourced from PubChem (CID 3845244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).