1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea

C21H19N5O4S — CID 137074904

IUPAC1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea
SMILESCc1ccc(-n2c(O)c(C=NC(=S)NNC(=O)c3ccccc3)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C21H19N5O4S/c1-12-8-9-16(13(2)10-12)26-19(29)15(18(28)23-21(26)30)11-22-20(31)25-24-17(27)14-6-4-3-5-7-14/h3-11,29H,1-2H3,(H,24,27)(H,25,31)(H,23,28,30)
InChIKeyLSRLCORWJDNSEB-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.49
Rot. Bonds3

About 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea

1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea (PubChem CID 137074904) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea.

Molecular Properties

Compound Name1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea
PubChem CID137074904
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea
SMILESCc1ccc(-n2c(O)c(C=NC(=S)NNC(=O)c3ccccc3)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C21H19N5O4S/c1-12-8-9-16(13(2)10-12)26-19(29)15(18(28)23-21(26)30)11-22-20(31)25-24-17(27)14-6-4-3-5-7-14/h3-11,29H,1-2H3,(H,24,27)(H,25,31)(H,23,28,30)
InChIKeyLSRLCORWJDNSEB-UHFFFAOYSA-N
XLogP1.49
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.49
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-(2,4-dimethylphenyl)-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137070741
1-(2,4-dimethylphenyl)-6-hydroxy-5-(methyliminomethyl)pyrimidine-2,4-dione
CID 4647893
1-[[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(2,4-dimethylphenyl)urea
CID 137070654
1-(2,4-dimethylphenyl)-6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4647898
1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276
1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137070149
4-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide
CID 137073647
1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea
CID 137073957
1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137073488
N-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 5131295
methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135784323
5-[(4-acetylphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 137070532

Frequently Asked Questions

What is the IUPAC name of 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea?
The IUPAC name of 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea (CID 137074904) is 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea.
What is the SMILES notation for 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea?
The canonical SMILES for 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea is Cc1ccc(-n2c(O)c(C=NC(=S)NNC(=O)c3ccccc3)c(=O)[nH]c2=O)c(C)c1.
What is the InChIKey of 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea?
The InChIKey is LSRLCORWJDNSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-12-8-9-16(13(2)10-12)26-19(29)15(18(28)23-21(26)30)11-22-20(31)25-24-17(27)14-6-4-3-5-7-14/h3-11,29H,1-2H3,(H,24,27)(H,25,31)(H,23,28,30).
What are the key properties of 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea?
1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea has a molecular weight of 437.48 g/mol, XLogP of 1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea is sourced from PubChem (CID 137074904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).