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

C19H20N6S2 — CID 118733202

IUPAC[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C19H20N6S2/c1-4-9-27-19-22-16(14-7-5-13(6-8-14)10-12(2)3)15(11-20)17(23-19)24-25-18(21)26/h1,5-8,12H,9-10H2,2-3H3,(H3,21,25,26)(H,22,23,24)
InChIKeyGLOHAFLGVVHVBF-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.10
Rot. Bonds7

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

[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (PubChem CID 118733202) has the molecular formula C19H20N6S2 and a molecular weight of 396.55 g/mol. Its IUPAC name is [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
PubChem CID118733202
Molecular FormulaC19H20N6S2
Molecular Weight396.55 g/mol
Exact Mass396.12
IUPAC Name[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C19H20N6S2/c1-4-9-27-19-22-16(14-7-5-13(6-8-14)10-12(2)3)15(11-20)17(23-19)24-25-18(21)26/h1,5-8,12H,9-10H2,2-3H3,(H3,21,25,26)(H,22,23,24)
InChIKeyGLOHAFLGVVHVBF-UHFFFAOYSA-N
XLogP3.10
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.10
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-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (CID 118733202) is [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(CC(C)C)cc2)n1.
What is the InChIKey of [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The InChIKey is GLOHAFLGVVHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S2/c1-4-9-27-19-22-16(14-7-5-13(6-8-14)10-12(2)3)15(11-20)17(23-19)24-25-18(21)26/h1,5-8,12H,9-10H2,2-3H3,(H3,21,25,26)(H,22,23,24).
What are the key properties of [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea has a molecular weight of 396.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 118733202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).