1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea

C13H20ClN3O2S — CID 142971433

IUPAC1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea
SMILESCCCCNS(=O)c1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C13H20ClN3O2S/c1-2-3-8-16-20(19)12-6-4-5-11(10-12)17-13(18)15-9-7-14/h4-6,10,16H,2-3,7-9H2,1H3,(H2,15,17,18)
InChIKeyZUVRGTYGLMHCLL-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.46
Rot. Bonds8

About 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea

1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea (PubChem CID 142971433) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea
PubChem CID142971433
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea
SMILESCCCCNS(=O)c1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C13H20ClN3O2S/c1-2-3-8-16-20(19)12-6-4-5-11(10-12)17-13(18)15-9-7-14/h4-6,10,16H,2-3,7-9H2,1H3,(H2,15,17,18)
InChIKeyZUVRGTYGLMHCLL-UHFFFAOYSA-N
XLogP2.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-[3-(3-aminopropyl)phenyl]-3-butylurea
CID 113397957
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
CID 142971425
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea?
The IUPAC name of 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea (CID 142971433) is 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea?
The canonical SMILES for 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea is CCCCNS(=O)c1cccc(NC(=O)NCCCl)c1.
What is the InChIKey of 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea?
The InChIKey is ZUVRGTYGLMHCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-2-3-8-16-20(19)12-6-4-5-11(10-12)17-13(18)15-9-7-14/h4-6,10,16H,2-3,7-9H2,1H3,(H2,15,17,18).
What are the key properties of 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea?
1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea has a molecular weight of 317.84 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea is sourced from PubChem (CID 142971433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).