ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate

C18H20N4O2S — CID 5134886

IUPACethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(C)cc1/N=N/c1ccc(C)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-24-18(23)20-17(25)19-15-10-7-13(3)11-16(15)22-21-14-8-5-12(2)6-9-14/h5-11H,4H2,1-3H3,(H2,19,20,23,25)/b22-21+
InChIKeyGQTWIOVTTONPMB-QURGRASLSA-N
MW356.45 g/mol
LogP5.16
Rot. Bonds4

About ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate

ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate (PubChem CID 5134886) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate
PubChem CID5134886
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Nameethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(C)cc1/N=N/c1ccc(C)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-24-18(23)20-17(25)19-15-10-7-13(3)11-16(15)22-21-14-8-5-12(2)6-9-14/h5-11H,4H2,1-3H3,(H2,19,20,23,25)/b22-21+
InChIKeyGQTWIOVTTONPMB-QURGRASLSA-N
XLogP5.16
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide
CID 2852723
2-cyano-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]acetamide
CID 168521733
methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate
CID 135406785
3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide
CID 7927272
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate
CID 3999700
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride
CID 21482986
ethyl N-(2-formyl-4-methylphenyl)carbamate
CID 135178172
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
ethyl N-(methylcarbamothioyl)carbamate
CID 45032345

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate (CID 5134886) is ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ccc(C)cc1/N=N/c1ccc(C)cc1.
What is the InChIKey of ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate?
The InChIKey is GQTWIOVTTONPMB-QURGRASLSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-24-18(23)20-17(25)19-15-10-7-13(3)11-16(15)22-21-14-8-5-12(2)6-9-14/h5-11H,4H2,1-3H3,(H2,19,20,23,25)/b22-21+.
What are the key properties of ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate?
ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate has a molecular weight of 356.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 5134886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).