3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

C13H18N4OS — CID 47253563

IUPAC3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCC(Cn1ccnc1)NC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C13H18N4OS/c1-11(7-17-5-4-14-10-17)15-13(18)16(2)8-12-3-6-19-9-12/h3-6,9-11H,7-8H2,1-2H3,(H,15,18)
InChIKeyBBWRVMRGYYIKCQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.17
Rot. Bonds5

About 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea (PubChem CID 47253563) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
PubChem CID47253563
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCC(Cn1ccnc1)NC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C13H18N4OS/c1-11(7-17-5-4-14-10-17)15-13(18)16(2)8-12-3-6-19-9-12/h3-6,9-11H,7-8H2,1-2H3,(H,15,18)
InChIKeyBBWRVMRGYYIKCQ-UHFFFAOYSA-N
XLogP2.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea (CID 47253563) is 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea is CC(Cn1ccnc1)NC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The InChIKey is BBWRVMRGYYIKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-11(7-17-5-4-14-10-17)15-13(18)16(2)8-12-3-6-19-9-12/h3-6,9-11H,7-8H2,1-2H3,(H,15,18).
What are the key properties of 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea has a molecular weight of 278.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 47253563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).