1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea

C12H18N2O4S — CID 47197998

IUPAC1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
SMILESCOCCCNC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S/c1-18-9-3-8-13-12(15)14-10-4-6-11(7-5-10)19(2,16)17/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)
InChIKeyYIWBTYBCIYDEQR-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.25
Rot. Bonds6

About 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea

1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea (PubChem CID 47197998) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
PubChem CID47197998
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
SMILESCOCCCNC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S/c1-18-9-3-8-13-12(15)14-10-4-6-11(7-5-10)19(2,16)17/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)
InChIKeyYIWBTYBCIYDEQR-UHFFFAOYSA-N
XLogP1.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropyl)-3-(3-methylsulfonylphenyl)urea
CID 47201415
1-[3-(cyclopropylmethoxy)propyl]-3-(4-methylsulfonylphenyl)urea
CID 47032630
N-(3-methoxypropyl)-2-(4-methylsulfonylanilino)acetamide
CID 60652870
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055
N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide
CID 2205179
1-[(2S)-1-methoxypropan-2-yl]-3-(4-methylsulfonylphenyl)urea
CID 94820739
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(4-methylsulfonylphenyl)urea
CID 86987517
1-(4-acetylphenyl)-3-[3-(2-methoxyethoxy)propyl]urea
CID 60724202
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
1-(2-methoxyethoxymethyl)-3-(4-sulfamoylphenyl)urea
CID 108894310
1-[3-(4-methylphenoxy)propyl]-3-(4-sulfamoylphenyl)urea
CID 108881255
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea (CID 47197998) is 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea is COCCCNC(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea?
The InChIKey is YIWBTYBCIYDEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-9-3-8-13-12(15)14-10-4-6-11(7-5-10)19(2,16)17/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea?
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea has a molecular weight of 286.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 47197998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).