[5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate

C18H22N4O3S — CID 11036133

IUPAC[5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate
SMILESCOCCCCn1c(=O)cc(Nc2ccc(C)c(CSC#N)c2)[nH]c1=O
InChIInChI=1S/C18H22N4O3S/c1-13-5-6-15(9-14(13)11-26-12-19)20-16-10-17(23)22(18(24)21-16)7-3-4-8-25-2/h5-6,9-10,20H,3-4,7-8,11H2,1-2H3,(H,21,24)
InChIKeyPQNBRZNFFQITEH-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.73
Rot. Bonds9

About [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate

[5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate (PubChem CID 11036133) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate.

Molecular Properties

Compound Name[5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate
PubChem CID11036133
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate
SMILESCOCCCCn1c(=O)cc(Nc2ccc(C)c(CSC#N)c2)[nH]c1=O
InChIInChI=1S/C18H22N4O3S/c1-13-5-6-15(9-14(13)11-26-12-19)20-16-10-17(23)22(18(24)21-16)7-3-4-8-25-2/h5-6,9-10,20H,3-4,7-8,11H2,1-2H3,(H,21,24)
InChIKeyPQNBRZNFFQITEH-UHFFFAOYSA-N
XLogP2.73
TPSA99.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate?
The IUPAC name of [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate (CID 11036133) is [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate.
What is the SMILES notation for [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate?
The canonical SMILES for [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate is COCCCCn1c(=O)cc(Nc2ccc(C)c(CSC#N)c2)[nH]c1=O.
What is the InChIKey of [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate?
The InChIKey is PQNBRZNFFQITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13-5-6-15(9-14(13)11-26-12-19)20-16-10-17(23)22(18(24)21-16)7-3-4-8-25-2/h5-6,9-10,20H,3-4,7-8,11H2,1-2H3,(H,21,24).
What are the key properties of [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate?
[5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate has a molecular weight of 374.47 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(4-methoxybutyl)-2,4-dioxo-1H-pyrimidin-6-yl]amino]-2-methylphenyl]methyl thiocyanate is sourced from PubChem (CID 11036133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).