3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea

C18H23N3O2S — CID 84600832

IUPAC3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCC(CN(C)C(=O)NCC1CCOc2ccccc21)c1nccs1
InChIInChI=1S/C18H23N3O2S/c1-13(17-19-8-10-24-17)12-21(2)18(22)20-11-14-7-9-23-16-6-4-3-5-15(14)16/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H,20,22)
InChIKeyVAVUBIFIDJXBJQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.45
Rot. Bonds5

About 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea

3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 84600832) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID84600832
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCC(CN(C)C(=O)NCC1CCOc2ccccc21)c1nccs1
InChIInChI=1S/C18H23N3O2S/c1-13(17-19-8-10-24-17)12-21(2)18(22)20-11-14-7-9-23-16-6-4-3-5-15(14)16/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H,20,22)
InChIKeyVAVUBIFIDJXBJQ-UHFFFAOYSA-N
XLogP3.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea (CID 84600832) is 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea is CC(CN(C)C(=O)NCC1CCOc2ccccc21)c1nccs1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is VAVUBIFIDJXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13(17-19-8-10-24-17)12-21(2)18(22)20-11-14-7-9-23-16-6-4-3-5-15(14)16/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H,20,22).
What are the key properties of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 84600832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).