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

C18H18N6S2 — CID 87057448

IUPAC[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C18H18N6S2/c1-4-9-26-18-21-15(13-7-5-12(6-8-13)11(2)3)14(10-19)16(22-18)23-24-17(20)25/h1,5-8,11H,9H2,2-3H3,(H3,20,24,25)(H,21,22,23)
InChIKeyFGLBJQIZVOVYGZ-UHFFFAOYSA-N
MW382.52 g/mol
LogP3.02
Rot. Bonds6

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

[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (PubChem CID 87057448) has the molecular formula C18H18N6S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
PubChem CID87057448
Molecular FormulaC18H18N6S2
Molecular Weight382.52 g/mol
Exact Mass382.10
IUPAC Name[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C18H18N6S2/c1-4-9-26-18-21-15(13-7-5-12(6-8-13)11(2)3)14(10-19)16(22-18)23-24-17(20)25/h1,5-8,11H,9H2,2-3H3,(H3,20,24,25)(H,21,22,23)
InChIKeyFGLBJQIZVOVYGZ-UHFFFAOYSA-N
XLogP3.02
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 53.02
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-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (CID 87057448) is [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The InChIKey is FGLBJQIZVOVYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S2/c1-4-9-26-18-21-15(13-7-5-12(6-8-13)11(2)3)14(10-19)16(22-18)23-24-17(20)25/h1,5-8,11H,9H2,2-3H3,(H3,20,24,25)(H,21,22,23).
What are the key properties of [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea has a molecular weight of 382.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 87057448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).