ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate

C20H24ClN3O3S — CID 100754623

IUPACethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCN(C)c2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-4-27-19(25)17-10-5-14(13-18(17)21)23-20(28)22-11-12-24(2)15-6-8-16(26-3)9-7-15/h5-10,13H,4,11-12H2,1-3H3,(H2,22,23,28)
InChIKeyHKIBQVINMWYLCM-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.95
Rot. Bonds8

About ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate

ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate (PubChem CID 100754623) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
PubChem CID100754623
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Nameethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCN(C)c2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-4-27-19(25)17-10-5-14(13-18(17)21)23-20(28)22-11-12-24(2)15-6-8-16(26-3)9-7-15/h5-10,13H,4,11-12H2,1-3H3,(H2,22,23,28)
InChIKeyHKIBQVINMWYLCM-UHFFFAOYSA-N
XLogP3.95
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
CID 100754501
ethyl 3-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100754580
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate
CID 100669714
ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46763481
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate (CID 100754623) is ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCCN(C)c2ccc(OC)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate?
The InChIKey is HKIBQVINMWYLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-4-27-19(25)17-10-5-14(13-18(17)21)23-20(28)22-11-12-24(2)15-6-8-16(26-3)9-7-15/h5-10,13H,4,11-12H2,1-3H3,(H2,22,23,28).
What are the key properties of ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate?
ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate has a molecular weight of 421.95 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 100754623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).