1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea

C19H20N2O2S — CID 86960098

IUPAC1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NCc2oc3ccccc3c2C)cc1
InChIInChI=1S/C19H20N2O2S/c1-13-16-5-3-4-6-17(16)23-18(13)12-21-19(22)20-11-14-7-9-15(24-2)10-8-14/h3-10H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyDFUWOYQQGHAZBP-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.46
Rot. Bonds5

About 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea

1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 86960098) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID86960098
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NCc2oc3ccccc3c2C)cc1
InChIInChI=1S/C19H20N2O2S/c1-13-16-5-3-4-6-17(16)23-18(13)12-21-19(22)20-11-14-7-9-15(24-2)10-8-14/h3-10H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyDFUWOYQQGHAZBP-UHFFFAOYSA-N
XLogP4.46
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]urea
CID 86960076
2-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 83620719
1-(4-hydroxy-2-methylpentyl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]urea
CID 111455542
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497
N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride
CID 143612119
N,N-dimethyl-4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111603319
1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 97417039
2-methyl-N-[4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111602493
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857
2-amino-2-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119789592
2-(cyclopropylmethylamino)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide;hydrochloride
CID 119789569
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea (CID 86960098) is 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CNC(=O)NCc2oc3ccccc3c2C)cc1.
What is the InChIKey of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is DFUWOYQQGHAZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13-16-5-3-4-6-17(16)23-18(13)12-21-19(22)20-11-14-7-9-15(24-2)10-8-14/h3-10H,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea?
1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 340.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 86960098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).