1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea

C12H19N3O2S — CID 113480473

IUPAC1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
SMILESCC(N)c1ccc(NC(=O)NCCS(C)=O)cc1
InChIInChI=1S/C12H19N3O2S/c1-9(13)10-3-5-11(6-4-10)15-12(16)14-7-8-18(2)17/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeyKWOHVOCWVLEIQY-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.21
Rot. Bonds5

About 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea

1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea (PubChem CID 113480473) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
PubChem CID113480473
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
SMILESCC(N)c1ccc(NC(=O)NCCS(C)=O)cc1
InChIInChI=1S/C12H19N3O2S/c1-9(13)10-3-5-11(6-4-10)15-12(16)14-7-8-18(2)17/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeyKWOHVOCWVLEIQY-UHFFFAOYSA-N
XLogP1.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 113480280
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
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1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
CID 63963555
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
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1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
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2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-N-propylacetamide
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1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
CID 79558826
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206
1-[4-(1-aminoethyl)phenyl]-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 106422674

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea (CID 113480473) is 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea is CC(N)c1ccc(NC(=O)NCCS(C)=O)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea?
The InChIKey is KWOHVOCWVLEIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(13)10-3-5-11(6-4-10)15-12(16)14-7-8-18(2)17/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea?
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea has a molecular weight of 269.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea is sourced from PubChem (CID 113480473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).