ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate

C23H22ClN5O2S — CID 10552216

IUPACethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)nc(C)c(/N=N/c2ccccc2)c1C
InChIInChI=1S/C23H22ClN5O2S/c1-4-31-22(30)19-14(2)20(29-28-18-8-6-5-7-9-18)15(3)25-21(19)27-23(32)26-17-12-10-16(24)11-13-17/h5-13H,4H2,1-3H3,(H2,25,26,27,32)/b29-28+
InChIKeyBOVLMBSQIRYPOU-ZQHSETAFSA-N
MW467.98 g/mol
LogP6.75
Rot. Bonds6

About ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate

ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate (PubChem CID 10552216) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate
PubChem CID10552216
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Nameethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)nc(C)c(/N=N/c2ccccc2)c1C
InChIInChI=1S/C23H22ClN5O2S/c1-4-31-22(30)19-14(2)20(29-28-18-8-6-5-7-9-18)15(3)25-21(19)27-23(32)26-17-12-10-16(24)11-13-17/h5-13H,4H2,1-3H3,(H2,25,26,27,32)/b29-28+
InChIKeyBOVLMBSQIRYPOU-ZQHSETAFSA-N
XLogP6.75
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate
CID 138858303
ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 35177797
ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
CID 108782925
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate (CID 10552216) is ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)nc(C)c(/N=N/c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate?
The InChIKey is BOVLMBSQIRYPOU-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-4-31-22(30)19-14(2)20(29-28-18-8-6-5-7-9-18)15(3)25-21(19)27-23(32)26-17-12-10-16(24)11-13-17/h5-13H,4H2,1-3H3,(H2,25,26,27,32)/b29-28+.
What are the key properties of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate?
ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate is sourced from PubChem (CID 10552216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).