1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea

C16H24N2O4S — CID 88701938

IUPAC1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea
SMILESCOc1ccc(C2(CNC(=O)NSCC(C)C)OCCO2)cc1
InChIInChI=1S/C16H24N2O4S/c1-12(2)10-23-18-15(19)17-11-16(21-8-9-22-16)13-4-6-14(20-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H2,17,18,19)
InChIKeyUCBRVEDQINPSKL-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.50
Rot. Bonds7

About 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea

1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea (PubChem CID 88701938) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea
PubChem CID88701938
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea
SMILESCOc1ccc(C2(CNC(=O)NSCC(C)C)OCCO2)cc1
InChIInChI=1S/C16H24N2O4S/c1-12(2)10-23-18-15(19)17-11-16(21-8-9-22-16)13-4-6-14(20-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H2,17,18,19)
InChIKeyUCBRVEDQINPSKL-UHFFFAOYSA-N
XLogP2.50
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]propanoate
CID 69191493
2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde
CID 46205096
1-(1-hydroxypropan-2-yl)-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]urea
CID 47875472
(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide
CID 16748379
2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane
CID 20547832
2-amino-N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-3-methylbutanamide
CID 110481439
N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]-2-methylpropanamide
CID 110478485
methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide
CID 12833661
ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide
CID 91447881
2-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpentanamide
CID 119750018
1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-3-propylurea
CID 113214568
3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]-2-methylpropanoic acid
CID 119237635

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea?
The IUPAC name of 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea (CID 88701938) is 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea is COc1ccc(C2(CNC(=O)NSCC(C)C)OCCO2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea?
The InChIKey is UCBRVEDQINPSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12(2)10-23-18-15(19)17-11-16(21-8-9-22-16)13-4-6-14(20-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea?
1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea has a molecular weight of 340.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea is sourced from PubChem (CID 88701938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).