1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea

C15H18N4OS — CID 18584263

IUPAC1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea
SMILESO=C(NCCCSCc1ccccc1)Nc1ncccn1
InChIInChI=1S/C15H18N4OS/c20-15(19-14-16-8-4-9-17-14)18-10-5-11-21-12-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2,(H2,16,17,18,19,20)
InChIKeyAEZUUFPVKGTAQJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.92
Rot. Bonds7

About 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea

1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea (PubChem CID 18584263) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea
PubChem CID18584263
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea
SMILESO=C(NCCCSCc1ccccc1)Nc1ncccn1
InChIInChI=1S/C15H18N4OS/c20-15(19-14-16-8-4-9-17-14)18-10-5-11-21-12-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2,(H2,16,17,18,19,20)
InChIKeyAEZUUFPVKGTAQJ-UHFFFAOYSA-N
XLogP2.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea (CID 18584263) is 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea is O=C(NCCCSCc1ccccc1)Nc1ncccn1.
What is the InChIKey of 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea?
The InChIKey is AEZUUFPVKGTAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-15(19-14-16-8-4-9-17-14)18-10-5-11-21-12-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2,(H2,16,17,18,19,20).
What are the key properties of 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea?
1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea has a molecular weight of 302.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanylpropyl)-3-pyrimidin-2-ylurea is sourced from PubChem (CID 18584263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).