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

C16H14N6S2 — CID 87057533

IUPAC[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H14N6S2/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)
InChIKeyMUMOHNVXKGZJDP-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.21
Rot. Bonds5

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

[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (PubChem CID 87057533) has the molecular formula C16H14N6S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
PubChem CID87057533
Molecular FormulaC16H14N6S2
Molecular Weight354.46 g/mol
Exact Mass354.07
IUPAC Name[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H14N6S2/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)
InChIKeyMUMOHNVXKGZJDP-UHFFFAOYSA-N
XLogP2.21
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.21
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-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (CID 87057533) is [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)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]thiourea?
The InChIKey is MUMOHNVXKGZJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S2/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]thiourea?
[[5-cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea has a molecular weight of 354.46 g/mol, XLogP of 2.21, 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]thiourea is sourced from PubChem (CID 87057533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).