[[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea

C16H14N6OS2 — CID 87057537

IUPAC[[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(OC)c2)n1
InChIInChI=1S/C16H14N6OS2/c1-3-7-25-16-19-13(10-5-4-6-11(8-10)23-2)12(9-17)14(20-16)21-22-15(18)24/h1,4-6,8H,7H2,2H3,(H3,18,22,24)(H,19,20,21)
InChIKeyKBMRUYJRTUHXRP-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.91
Rot. Bonds6

About [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea

[[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (PubChem CID 87057537) has the molecular formula C16H14N6OS2 and a molecular weight of 370.46 g/mol. Its IUPAC name is [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
PubChem CID87057537
Molecular FormulaC16H14N6OS2
Molecular Weight370.46 g/mol
Exact Mass370.07
IUPAC Name[[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(OC)c2)n1
InChIInChI=1S/C16H14N6OS2/c1-3-7-25-16-19-13(10-5-4-6-11(8-10)23-2)12(9-17)14(20-16)21-22-15(18)24/h1,4-6,8H,7H2,2H3,(H3,18,22,24)(H,19,20,21)
InChIKeyKBMRUYJRTUHXRP-UHFFFAOYSA-N
XLogP1.91
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (CID 87057537) is [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(OC)c2)n1.
What is the InChIKey of [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The InChIKey is KBMRUYJRTUHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS2/c1-3-7-25-16-19-13(10-5-4-6-11(8-10)23-2)12(9-17)14(20-16)21-22-15(18)24/h1,4-6,8H,7H2,2H3,(H3,18,22,24)(H,19,20,21).
What are the key properties of [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
[[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea has a molecular weight of 370.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 87057537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).