1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

C16H22N2O4S — CID 95597203

IUPAC1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESCSc1cc2c(cc1NC(=O)N[C@@H](C)[C@@H]1CCCO1)OCCO2
InChIInChI=1S/C16H22N2O4S/c1-10(12-4-3-5-20-12)17-16(19)18-11-8-13-14(9-15(11)23-2)22-7-6-21-13/h8-10,12H,3-7H2,1-2H3,(H2,17,18,19)/t10-,12-/m0/s1
InChIKeyCXVZCTRJOAHYRQ-JQWIXIFHSA-N
MW338.43 g/mol
LogP2.87
Rot. Bonds4

About 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 95597203) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID95597203
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESCSc1cc2c(cc1NC(=O)N[C@@H](C)[C@@H]1CCCO1)OCCO2
InChIInChI=1S/C16H22N2O4S/c1-10(12-4-3-5-20-12)17-16(19)18-11-8-13-14(9-15(11)23-2)22-7-6-21-13/h8-10,12H,3-7H2,1-2H3,(H2,17,18,19)/t10-,12-/m0/s1
InChIKeyCXVZCTRJOAHYRQ-JQWIXIFHSA-N
XLogP2.87
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea with MolForge

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Related Compounds

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597200
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95597199
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63190371
5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 62074010
1-(2-bromo-5-methoxyphenyl)-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95596162
1-(2,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467333
1-(2-chloro-4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 86862826
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
CID 56823064
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 95597203) is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is CSc1cc2c(cc1NC(=O)N[C@@H](C)[C@@H]1CCCO1)OCCO2.
What is the InChIKey of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is CXVZCTRJOAHYRQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10(12-4-3-5-20-12)17-16(19)18-11-8-13-14(9-15(11)23-2)22-7-6-21-13/h8-10,12H,3-7H2,1-2H3,(H2,17,18,19)/t10-,12-/m0/s1.
What are the key properties of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 338.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 95597203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).