1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea

C14H16N4O3S — CID 131898339

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
SMILESCSc1ncc(CNC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C14H16N4O3S/c1-18-10(7-16-14(18)22-2)6-15-13(19)17-9-3-4-11-12(5-9)21-8-20-11/h3-5,7H,6,8H2,1-2H3,(H2,15,17,19)
InChIKeyUDQLBXIREUFKSK-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.19
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea (PubChem CID 131898339) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
PubChem CID131898339
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
SMILESCSc1ncc(CNC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C14H16N4O3S/c1-18-10(7-16-14(18)22-2)6-15-13(19)17-9-3-4-11-12(5-9)21-8-20-11/h3-5,7H,6,8H2,1-2H3,(H2,15,17,19)
InChIKeyUDQLBXIREUFKSK-UHFFFAOYSA-N
XLogP2.19
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
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CID 71808368
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
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CID 118716438
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CID 94504177
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CID 51290813
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CID 51168538
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CID 35524616
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea (CID 131898339) is 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea is CSc1ncc(CNC(=O)Nc2ccc3c(c2)OCO3)n1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
The InChIKey is UDQLBXIREUFKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-18-10(7-16-14(18)22-2)6-15-13(19)17-9-3-4-11-12(5-9)21-8-20-11/h3-5,7H,6,8H2,1-2H3,(H2,15,17,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea has a molecular weight of 320.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea is sourced from PubChem (CID 131898339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).