1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea

C17H17N3OS2 — CID 943273

IUPAC1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)NCc3ccccc3)sc2c1
InChIInChI=1S/C17H17N3OS2/c1-2-21-13-8-9-14-15(10-13)23-17(19-14)20-16(22)18-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,18,19,20,22)
InChIKeyLIFZRAWVHFKDII-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.18
Rot. Bonds5

About 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea

1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (PubChem CID 943273) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
PubChem CID943273
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)NCc3ccccc3)sc2c1
InChIInChI=1S/C17H17N3OS2/c1-2-21-13-8-9-14-15(10-13)23-17(19-14)20-16(22)18-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,18,19,20,22)
InChIKeyLIFZRAWVHFKDII-UHFFFAOYSA-N
XLogP4.18
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (CID 943273) is 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is CCOc1ccc2nc(NC(=S)NCc3ccccc3)sc2c1.
What is the InChIKey of 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is LIFZRAWVHFKDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-2-21-13-8-9-14-15(10-13)23-17(19-14)20-16(22)18-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,18,19,20,22).
What are the key properties of 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 343.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 943273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).