3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

C20H25N3O2S — CID 91643899

IUPAC3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCc1ccc2c(c1C)OCC2NC(=O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C20H25N3O2S/c1-12-8-9-14-16(11-25-19(14)13(12)2)22-20(24)23(3)10-18-21-15-6-4-5-7-17(15)26-18/h8-9,16H,4-7,10-11H2,1-3H3,(H,22,24)
InChIKeyUBWBUUNDXXPLPV-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.91
Rot. Bonds3

About 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (PubChem CID 91643899) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
PubChem CID91643899
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCc1ccc2c(c1C)OCC2NC(=O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C20H25N3O2S/c1-12-8-9-14-16(11-25-19(14)13(12)2)22-20(24)23(3)10-18-21-15-6-4-5-7-17(15)26-18/h8-9,16H,4-7,10-11H2,1-3H3,(H,22,24)
InChIKeyUBWBUUNDXXPLPV-UHFFFAOYSA-N
XLogP3.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The IUPAC name of 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (CID 91643899) is 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The canonical SMILES for 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is Cc1ccc2c(c1C)OCC2NC(=O)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The InChIKey is UBWBUUNDXXPLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-12-8-9-14-16(11-25-19(14)13(12)2)22-20(24)23(3)10-18-21-15-6-4-5-7-17(15)26-18/h8-9,16H,4-7,10-11H2,1-3H3,(H,22,24).
What are the key properties of 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea has a molecular weight of 371.51 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is sourced from PubChem (CID 91643899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).