1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea

C21H21N5O3S — CID 135606334

IUPAC1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea
SMILESCC/C(=N\NC(=S)Nc1ccccc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O3S/c1-3-15(24-25-20(30)22-14-10-5-4-6-11-14)17-18(27)23-21(29)26(19(17)28)16-12-8-7-9-13(16)2/h4-12,28H,3H2,1-2H3,(H2,22,25,30)(H,23,27,29)/b24-15+
InChIKeyYJFWQYLVIQQPKD-BUVRLJJBSA-N
MW423.50 g/mol
LogP2.64
Rot. Bonds5

About 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea

1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea (PubChem CID 135606334) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea
PubChem CID135606334
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea
SMILESCC/C(=N\NC(=S)Nc1ccccc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O3S/c1-3-15(24-25-20(30)22-14-10-5-4-6-11-14)17-18(27)23-21(29)26(19(17)28)16-12-8-7-9-13(16)2/h4-12,28H,3H2,1-2H3,(H2,22,25,30)(H,23,27,29)/b24-15+
InChIKeyYJFWQYLVIQQPKD-BUVRLJJBSA-N
XLogP2.64
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 5141976
1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 3696348
N-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]pentanamide
CID 135475766
1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 3703478
N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide
CID 3723455
5-(N-anilino-C-methylcarbonimidoyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3722604
1-[(E)-1-[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylurea
CID 135822059
6-hydroxy-1-(2-methylphenyl)-N'-[(3-methylphenyl)methyl]-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 2721836
1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboxamide
CID 66522750
5-[N-(2-aminocyclohexyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3821585
6-hydroxy-N'-[(2-methoxyphenyl)methyl]-1-(2-methylphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 1492042
5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3839935

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea (CID 135606334) is 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea is CC/C(=N\NC(=S)Nc1ccccc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea?
The InChIKey is YJFWQYLVIQQPKD-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-15(24-25-20(30)22-14-10-5-4-6-11-14)17-18(27)23-21(29)26(19(17)28)16-12-8-7-9-13(16)2/h4-12,28H,3H2,1-2H3,(H2,22,25,30)(H,23,27,29)/b24-15+.
What are the key properties of 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea?
1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea has a molecular weight of 423.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135606334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).