[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea

C20H20ClN9O2S — CID 171358213

IUPAC[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea
SMILESCCn1c(-n2cc(/C=N/NC(N)=S)c(-c3ccc(Cl)cc3)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H20ClN9O2S/c1-4-29-15-16(27(2)20(32)28(3)17(15)31)24-19(29)30-10-12(9-23-25-18(22)33)14(26-30)11-5-7-13(21)8-6-11/h5-10H,4H2,1-3H3,(H3,22,25,33)/b23-9+
InChIKeyDRFOKIJYYXHXCN-NUGSKGIGSA-N
MW485.96 g/mol
LogP1.13
Rot. Bonds5

About [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea

[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea (PubChem CID 171358213) has the molecular formula C20H20ClN9O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea
PubChem CID171358213
Molecular FormulaC20H20ClN9O2S
Molecular Weight485.96 g/mol
Exact Mass485.11
IUPAC Name[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea
SMILESCCn1c(-n2cc(/C=N/NC(N)=S)c(-c3ccc(Cl)cc3)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H20ClN9O2S/c1-4-29-15-16(27(2)20(32)28(3)17(15)31)24-19(29)30-10-12(9-23-25-18(22)33)14(26-30)11-5-7-13(21)8-6-11/h5-10H,4H2,1-3H3,(H3,22,25,33)/b23-9+
InChIKeyDRFOKIJYYXHXCN-NUGSKGIGSA-N
XLogP1.13
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
CID 20562658
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 3577710
[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
CID 5163300
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136762272
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 6072177
[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea
CID 136746789
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide
CID 1027705
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea (CID 171358213) is [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea is CCn1c(-n2cc(/C=N/NC(N)=S)c(-c3ccc(Cl)cc3)n2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is DRFOKIJYYXHXCN-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H20ClN9O2S/c1-4-29-15-16(27(2)20(32)28(3)17(15)31)24-19(29)30-10-12(9-23-25-18(22)33)14(26-30)11-5-7-13(21)8-6-11/h5-10H,4H2,1-3H3,(H3,22,25,33)/b23-9+.
What are the key properties of [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea?
[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 485.96 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 171358213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).