[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea

C16H14N6OS — CID 87056306

IUPAC[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H14N6OS/c1-3-8-24-16-19-13(11-6-4-10(2)5-7-11)12(9-17)14(20-16)21-22-15(18)23/h1,4-7H,8H2,2H3,(H3,18,22,23)(H,19,20,21)
InChIKeyTYNAXHYVOQYJNW-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.04
Rot. Bonds5

About [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea

[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (PubChem CID 87056306) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.

Molecular Properties

Compound Name[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
PubChem CID87056306
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H14N6OS/c1-3-8-24-16-19-13(11-6-4-10(2)5-7-11)12(9-17)14(20-16)21-22-15(18)23/h1,4-7H,8H2,2H3,(H3,18,22,23)(H,19,20,21)
InChIKeyTYNAXHYVOQYJNW-UHFFFAOYSA-N
XLogP2.04
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The IUPAC name of [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (CID 87056306) is [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.
What is the SMILES notation for [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The canonical SMILES for [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C)cc2)n1.
What is the InChIKey of [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The InChIKey is TYNAXHYVOQYJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-3-8-24-16-19-13(11-6-4-10(2)5-7-11)12(9-17)14(20-16)21-22-15(18)23/h1,4-7H,8H2,2H3,(H3,18,22,23)(H,19,20,21).
What are the key properties of [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea has a molecular weight of 338.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is sourced from PubChem (CID 87056306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).