1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea

C12H13N3OS — CID 15983880

IUPAC1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1noc2ccccc12
InChIInChI=1S/C12H13N3OS/c1-8(2)7-13-12(17)14-11-9-5-3-4-6-10(9)16-15-11/h3-6H,1,7H2,2H3,(H2,13,14,15,17)
InChIKeyCEZUPBGXXCTWCK-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.69
Rot. Bonds3

About 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea

1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 15983880) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID15983880
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1noc2ccccc12
InChIInChI=1S/C12H13N3OS/c1-8(2)7-13-12(17)14-11-9-5-3-4-6-10(9)16-15-11/h3-6H,1,7H2,2H3,(H2,13,14,15,17)
InChIKeyCEZUPBGXXCTWCK-UHFFFAOYSA-N
XLogP2.69
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea (CID 15983880) is 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is CEZUPBGXXCTWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(2)7-13-12(17)14-11-9-5-3-4-6-10(9)16-15-11/h3-6H,1,7H2,2H3,(H2,13,14,15,17).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea?
1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 247.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 15983880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).