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

C15H16N2O3S — CID 51301850

IUPAC3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-10-5-6-21-14(10)8-17(2)15(18)16-11-3-4-12-13(7-11)20-9-19-12/h3-7H,8-9H2,1-2H3,(H,16,18)
InChIKeyJMRKVGBRRBNLJW-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.45
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 51301850) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID51301850
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-10-5-6-21-14(10)8-17(2)15(18)16-11-3-4-12-13(7-11)20-9-19-12/h3-7H,8-9H2,1-2H3,(H,16,18)
InChIKeyJMRKVGBRRBNLJW-UHFFFAOYSA-N
XLogP3.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433749
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214601
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3634212
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695840
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51181597
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
3-cyclopropyl-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 47127701
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 71938105
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4296825
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (CID 51301850) is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CN(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is JMRKVGBRRBNLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-5-6-21-14(10)8-17(2)15(18)16-11-3-4-12-13(7-11)20-9-19-12/h3-7H,8-9H2,1-2H3,(H,16,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 304.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 51301850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).