3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea

C12H15N3OS2 — CID 942915

IUPAC3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea
SMILESCCOc1ccc2nc(NC(=S)N(C)C)sc2c1
InChIInChI=1S/C12H15N3OS2/c1-4-16-8-5-6-9-10(7-8)18-11(13-9)14-12(17)15(2)3/h5-7H,4H2,1-3H3,(H,13,14,17)
InChIKeyBCRJGHBBWYQALY-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.95
Rot. Bonds3

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

3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea (PubChem CID 942915) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea
PubChem CID942915
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea
SMILESCCOc1ccc2nc(NC(=S)N(C)C)sc2c1
InChIInChI=1S/C12H15N3OS2/c1-4-16-8-5-6-9-10(7-8)18-11(13-9)14-12(17)15(2)3/h5-7H,4H2,1-3H3,(H,13,14,17)
InChIKeyBCRJGHBBWYQALY-UHFFFAOYSA-N
XLogP2.95
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3295
Riluzole
CID 5070
Diamthazole
CID 8708
2-Amino-6-methoxybenzothiazole
CID 15630
Frentizole
CID 33334
Tioxidazole
CID 72157
N-(1-(4-(4-fluorophenoxy)butyl)-4-piperidinyl)-N-methyl-2-benzothiazolamine
CID 108043
4-Methoxy-2-aminobenzothiazole
CID 21622
N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-2-benzothiazolamine
CID 91769
5-Methoxy-2-benzothiazolamine
CID 41055
Amino-6-ethoxybenzothiazole, 2-
CID 7192
1-(1,3-Benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 950701

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
The IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea (CID 942915) is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea is CCOc1ccc2nc(NC(=S)N(C)C)sc2c1.
What is the InChIKey of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
The InChIKey is BCRJGHBBWYQALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-4-16-8-5-6-9-10(7-8)18-11(13-9)14-12(17)15(2)3/h5-7H,4H2,1-3H3,(H,13,14,17).
What are the key properties of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea has a molecular weight of 281.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-dimethylthiourea is sourced from PubChem (CID 942915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).