1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea

C17H20N2O3S — CID 126768808

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea
SMILESCc1ccc(CC(C)NC(=O)Nc2cccc3c2OCCO3)s1
InChIInChI=1S/C17H20N2O3S/c1-11(10-13-7-6-12(2)23-13)18-17(20)19-14-4-3-5-15-16(14)22-9-8-21-15/h3-7,11H,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyYRWGRXXMKMZPIE-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.58
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea (PubChem CID 126768808) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea
PubChem CID126768808
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea
SMILESCc1ccc(CC(C)NC(=O)Nc2cccc3c2OCCO3)s1
InChIInChI=1S/C17H20N2O3S/c1-11(10-13-7-6-12(2)23-13)18-17(20)19-14-4-3-5-15-16(14)22-9-8-21-15/h3-7,11H,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyYRWGRXXMKMZPIE-UHFFFAOYSA-N
XLogP3.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea with MolForge

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Related Compounds

(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
2,3-dihydroxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzamide
CID 114344434
2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
CID 65223899
1-[2-(diethylamino)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 60545632
1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 124594665
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79813438
N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 103928081
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126779863
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 97320817
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea (CID 126768808) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea is Cc1ccc(CC(C)NC(=O)Nc2cccc3c2OCCO3)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The InChIKey is YRWGRXXMKMZPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(10-13-7-6-12(2)23-13)18-17(20)19-14-4-3-5-15-16(14)22-9-8-21-15/h3-7,11H,8-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea has a molecular weight of 332.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea is sourced from PubChem (CID 126768808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).