1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea

C12H12N4OS3 — CID 71875471

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea
SMILESCCc1nc(CNC(=O)Nc2nc3ccsc3s2)cs1
InChIInChI=1S/C12H12N4OS3/c1-2-9-14-7(6-19-9)5-13-11(17)16-12-15-8-3-4-18-10(8)20-12/h3-4,6H,2,5H2,1H3,(H2,13,15,16,17)
InChIKeyOPLQZFMNOXCUMN-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.70
Rot. Bonds4

About 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea (PubChem CID 71875471) has the molecular formula C12H12N4OS3 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea
PubChem CID71875471
Molecular FormulaC12H12N4OS3
Molecular Weight324.46 g/mol
Exact Mass324.02
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea
SMILESCCc1nc(CNC(=O)Nc2nc3ccsc3s2)cs1
InChIInChI=1S/C12H12N4OS3/c1-2-9-14-7(6-19-9)5-13-11(17)16-12-15-8-3-4-18-10(8)20-12/h3-4,6H,2,5H2,1H3,(H2,13,15,16,17)
InChIKeyOPLQZFMNOXCUMN-UHFFFAOYSA-N
XLogP3.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea (CID 71875471) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea is CCc1nc(CNC(=O)Nc2nc3ccsc3s2)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea?
The InChIKey is OPLQZFMNOXCUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS3/c1-2-9-14-7(6-19-9)5-13-11(17)16-12-15-8-3-4-18-10(8)20-12/h3-4,6H,2,5H2,1H3,(H2,13,15,16,17).
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea has a molecular weight of 324.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-thieno[3,2-d][1,3]thiazol-2-ylurea is sourced from PubChem (CID 71875471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).