[[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea

C15H11FN6S2 — CID 118733203

IUPAC[[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H11FN6S2/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21)
InChIKeyPPAFHVVXVBNYNY-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.04
Rot. Bonds5

About [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea

[[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (PubChem CID 118733203) has the molecular formula C15H11FN6S2 and a molecular weight of 358.43 g/mol. Its IUPAC name is [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
PubChem CID118733203
Molecular FormulaC15H11FN6S2
Molecular Weight358.43 g/mol
Exact Mass358.05
IUPAC Name[[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H11FN6S2/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21)
InChIKeyPPAFHVVXVBNYNY-UHFFFAOYSA-N
XLogP2.04
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
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': 'Thiocarbonyl_group', '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-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (CID 118733203) is [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)cc2)n1.
What is the InChIKey of [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The InChIKey is PPAFHVVXVBNYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN6S2/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21).
What are the key properties of [[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
[[5-cyano-6-(4-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea has a molecular weight of 358.43 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-fluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 118733203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).