1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea

C13H19N3O2S — CID 118789057

IUPAC1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCC2(O)CCNC2)cc1
InChIInChI=1S/C13H19N3O2S/c1-19-11-4-2-10(3-5-11)16-12(17)15-9-13(18)6-7-14-8-13/h2-5,14,18H,6-9H2,1H3,(H2,15,16,17)
InChIKeyWJRFIZLJRPEGQV-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.25
Rot. Bonds4

About 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea

1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 118789057) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID118789057
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCC2(O)CCNC2)cc1
InChIInChI=1S/C13H19N3O2S/c1-19-11-4-2-10(3-5-11)16-12(17)15-9-13(18)6-7-14-8-13/h2-5,14,18H,6-9H2,1H3,(H2,15,16,17)
InChIKeyWJRFIZLJRPEGQV-UHFFFAOYSA-N
XLogP1.25
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea (CID 118789057) is 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NCC2(O)CCNC2)cc1.
What is the InChIKey of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is WJRFIZLJRPEGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-19-11-4-2-10(3-5-11)16-12(17)15-9-13(18)6-7-14-8-13/h2-5,14,18H,6-9H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 281.38 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 118789057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).