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

C15H12N6S2 — CID 87057443

IUPAC[(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C15H12N6S2/c1-2-8-23-15-18-12(10-6-4-3-5-7-10)11(9-16)13(19-15)20-21-14(17)22/h1,3-7H,8H2,(H3,17,21,22)(H,18,19,20)
InChIKeyFRBOUFTWJNNLNB-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.90
Rot. Bonds5

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

[(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea (PubChem CID 87057443) has the molecular formula C15H12N6S2 and a molecular weight of 340.44 g/mol. Its IUPAC name is [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea.

Molecular Properties

Compound Name[(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea
PubChem CID87057443
Molecular FormulaC15H12N6S2
Molecular Weight340.44 g/mol
Exact Mass340.06
IUPAC Name[(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C15H12N6S2/c1-2-8-23-15-18-12(10-6-4-3-5-7-10)11(9-16)13(19-15)20-21-14(17)22/h1,3-7H,8H2,(H3,17,21,22)(H,18,19,20)
InChIKeyFRBOUFTWJNNLNB-UHFFFAOYSA-N
XLogP1.90
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.90
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-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea?
The IUPAC name of [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea (CID 87057443) is [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea.
What is the SMILES notation for [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea?
The canonical SMILES for [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea?
The InChIKey is FRBOUFTWJNNLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S2/c1-2-8-23-15-18-12(10-6-4-3-5-7-10)11(9-16)13(19-15)20-21-14(17)22/h1,3-7H,8H2,(H3,17,21,22)(H,18,19,20).
What are the key properties of [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea?
[(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea has a molecular weight of 340.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea is sourced from PubChem (CID 87057443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).