1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea

C12H14N6OS — CID 6852096

IUPAC1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea
SMILESO=C(NCCCSc1ncccn1)Nc1ncccn1
InChIInChI=1S/C12H14N6OS/c19-11(18-10-13-4-1-5-14-10)15-8-3-9-20-12-16-6-2-7-17-12/h1-2,4-7H,3,8-9H2,(H2,13,14,15,18,19)
InChIKeyKFCKFCJPHKALPF-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.57
Rot. Bonds6

About 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea

1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea (PubChem CID 6852096) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea
PubChem CID6852096
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea
SMILESO=C(NCCCSc1ncccn1)Nc1ncccn1
InChIInChI=1S/C12H14N6OS/c19-11(18-10-13-4-1-5-14-10)15-8-3-9-20-12-16-6-2-7-17-12/h1-2,4-7H,3,8-9H2,(H2,13,14,15,18,19)
InChIKeyKFCKFCJPHKALPF-UHFFFAOYSA-N
XLogP1.57
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea?
The IUPAC name of 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea (CID 6852096) is 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea.
What is the SMILES notation for 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea?
The canonical SMILES for 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea is O=C(NCCCSc1ncccn1)Nc1ncccn1.
What is the InChIKey of 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea?
The InChIKey is KFCKFCJPHKALPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c19-11(18-10-13-4-1-5-14-10)15-8-3-9-20-12-16-6-2-7-17-12/h1-2,4-7H,3,8-9H2,(H2,13,14,15,18,19).
What are the key properties of 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea?
1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea has a molecular weight of 290.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-3-(3-pyrimidin-2-ylsulfanylpropyl)urea is sourced from PubChem (CID 6852096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).