3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea

C15H23N5OS — CID 121498077

IUPAC3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
SMILESCCCN(Cc1nccn1C)C(=O)NCc1nc(CC)cs1
InChIInChI=1S/C15H23N5OS/c1-4-7-20(10-13-16-6-8-19(13)3)15(21)17-9-14-18-12(5-2)11-22-14/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,17,21)
InChIKeyIFOHLJXWHVPQJC-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.56
Rot. Bonds7

About 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea

3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea (PubChem CID 121498077) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea.

Molecular Properties

Compound Name3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
PubChem CID121498077
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
SMILESCCCN(Cc1nccn1C)C(=O)NCc1nc(CC)cs1
InChIInChI=1S/C15H23N5OS/c1-4-7-20(10-13-16-6-8-19(13)3)15(21)17-9-14-18-12(5-2)11-22-14/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,17,21)
InChIKeyIFOHLJXWHVPQJC-UHFFFAOYSA-N
XLogP2.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
The IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea (CID 121498077) is 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea.
What is the SMILES notation for 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
The canonical SMILES for 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea is CCCN(Cc1nccn1C)C(=O)NCc1nc(CC)cs1.
What is the InChIKey of 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
The InChIKey is IFOHLJXWHVPQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-4-7-20(10-13-16-6-8-19(13)3)15(21)17-9-14-18-12(5-2)11-22-14/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,17,21).
What are the key properties of 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea has a molecular weight of 321.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea is sourced from PubChem (CID 121498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).