1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

C15H20N2O3S — CID 111443751

IUPAC1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)NCc1cc2ccccc2o1
InChIInChI=1S/C15H20N2O3S/c1-10(14(9-18)21-2)17-15(19)16-8-12-7-11-5-3-4-6-13(11)20-12/h3-7,10,14,18H,8-9H2,1-2H3,(H2,16,17,19)
InChIKeyDEXRUPPSTXKWND-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.34
Rot. Bonds6

About 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (PubChem CID 111443751) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
PubChem CID111443751
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)NCc1cc2ccccc2o1
InChIInChI=1S/C15H20N2O3S/c1-10(14(9-18)21-2)17-15(19)16-8-12-7-11-5-3-4-6-13(11)20-12/h3-7,10,14,18H,8-9H2,1-2H3,(H2,16,17,19)
InChIKeyDEXRUPPSTXKWND-UHFFFAOYSA-N
XLogP2.34
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzofuran-2-ylmethylamino)-2-methylsulfanylbutan-1-ol
CID 103685027
1-(1-benzofuran-2-ylmethyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924364
(2S)-2-(1-benzofuran-2-ylmethylamino)propan-1-ol
CID 93082461
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-methylbutan-1-ol
CID 79254599
N-(1-benzofuran-2-ylmethyl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933667
1-[1-(1-benzofuran-2-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 119104199
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
2-(1-benzofuran-2-ylmethylamino)propanamide
CID 43402391
N-(1-benzofuran-2-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 86994457
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 103801373
N-(1-benzofuran-2-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981918
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
CID 113240160

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (CID 111443751) is 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is CSC(CO)C(C)NC(=O)NCc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The InChIKey is DEXRUPPSTXKWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(14(9-18)21-2)17-15(19)16-8-12-7-11-5-3-4-6-13(11)20-12/h3-7,10,14,18H,8-9H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea has a molecular weight of 308.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111443751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).