1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea

C14H18N6OS — CID 18584276

IUPAC1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea
SMILESCc1ccnc(NC(=O)NCCCSc2nccc(C)n2)n1
InChIInChI=1S/C14H18N6OS/c1-10-4-7-15-12(18-10)20-13(21)16-6-3-9-22-14-17-8-5-11(2)19-14/h4-5,7-8H,3,6,9H2,1-2H3,(H2,15,16,18,20,21)
InChIKeyFEICGRSUAKVQOH-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.19
Rot. Bonds6

About 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea

1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea (PubChem CID 18584276) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea
PubChem CID18584276
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea
SMILESCc1ccnc(NC(=O)NCCCSc2nccc(C)n2)n1
InChIInChI=1S/C14H18N6OS/c1-10-4-7-15-12(18-10)20-13(21)16-6-3-9-22-14-17-8-5-11(2)19-14/h4-5,7-8H,3,6,9H2,1-2H3,(H2,15,16,18,20,21)
InChIKeyFEICGRSUAKVQOH-UHFFFAOYSA-N
XLogP2.19
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.19
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-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea (CID 18584276) is 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea is Cc1ccnc(NC(=O)NCCCSc2nccc(C)n2)n1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
The InChIKey is FEICGRSUAKVQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-10-4-7-15-12(18-10)20-13(21)16-6-3-9-22-14-17-8-5-11(2)19-14/h4-5,7-8H,3,6,9H2,1-2H3,(H2,15,16,18,20,21).
What are the key properties of 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea has a molecular weight of 318.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-2-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea is sourced from PubChem (CID 18584276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).