4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide

C14H15N3O5S — CID 123596338

IUPAC4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(-c2[nH]c(=S)[nH]c(=O)c2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C14H15N3O5S/c1-20-7-4-6(5-8(21-2)11(7)22-3)10-9(12(15)18)13(19)17-14(23)16-10/h4-5H,1-3H3,(H2,15,18)(H2,16,17,19,23)
InChIKeyAYSKUQWAQDFSJH-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.22
Rot. Bonds5

About 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide

4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide (PubChem CID 123596338) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
PubChem CID123596338
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(-c2[nH]c(=S)[nH]c(=O)c2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C14H15N3O5S/c1-20-7-4-6(5-8(21-2)11(7)22-3)10-9(12(15)18)13(19)17-14(23)16-10/h4-5H,1-3H3,(H2,15,18)(H2,16,17,19,23)
InChIKeyAYSKUQWAQDFSJH-UHFFFAOYSA-N
XLogP1.22
TPSA119.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxy-2-sulfanyl-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 1969566
2-Thioxo-5-(3,4,5-trimethoxybenzylidene)hexahydropyrimidine-4,6-dione
CID 727446
5-[(4-Hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5396632
2-amino-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 135912060
6-(3,4-Dimethoxyphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 728612
Thiourea, N-methyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-
CID 5298537
2-Sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 837534
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
Methyl 6-methyl-2-thioxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2816663
6-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2-thioxo-1H-pyrimidin-4-one
CID 86576160
2-(Dimethylamino)-7-[(3,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665486
2-Sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 694833

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide (CID 123596338) is 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide is COc1cc(-c2[nH]c(=S)[nH]c(=O)c2C(N)=O)cc(OC)c1OC.
What is the InChIKey of 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is AYSKUQWAQDFSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-20-7-4-6(5-8(21-2)11(7)22-3)10-9(12(15)18)13(19)17-14(23)16-10/h4-5H,1-3H3,(H2,15,18)(H2,16,17,19,23).
What are the key properties of 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide?
4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 337.36 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 123596338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).