1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea

C17H18N4O2S — CID 71655666

IUPAC1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccc(N)cc3OC)cc2s1
InChIInChI=1S/C17H18N4O2S/c1-3-19-16(22)21-17-20-13-7-4-10(8-15(13)24-17)12-6-5-11(18)9-14(12)23-2/h4-9H,3,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyXDGXRHXJQURQOE-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.70
Rot. Bonds4

About 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea

1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 71655666) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID71655666
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccc(N)cc3OC)cc2s1
InChIInChI=1S/C17H18N4O2S/c1-3-19-16(22)21-17-20-13-7-4-10(8-15(13)24-17)12-6-5-11(18)9-14(12)23-2/h4-9H,3,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyXDGXRHXJQURQOE-UHFFFAOYSA-N
XLogP3.70
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea (CID 71655666) is 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2ccc(-c3ccc(N)cc3OC)cc2s1.
What is the InChIKey of 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is XDGXRHXJQURQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-19-16(22)21-17-20-13-7-4-10(8-15(13)24-17)12-6-5-11(18)9-14(12)23-2/h4-9H,3,18H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 342.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71655666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).