ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate

C18H19ClN2O3S — CID 100591636

IUPACethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCc2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3S/c1-3-24-17(22)15-10-13(6-9-16(15)19)21-18(25)20-11-12-4-7-14(23-2)8-5-12/h4-10H,3,11H2,1-2H3,(H2,20,21,25)
InChIKeyFYZQKPBDLXTLKK-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate

ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate (PubChem CID 100591636) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
PubChem CID100591636
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Nameethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCc2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3S/c1-3-24-17(22)15-10-13(6-9-16(15)19)21-18(25)20-11-12-4-7-14(23-2)8-5-12/h4-10H,3,11H2,1-2H3,(H2,20,21,25)
InChIKeyFYZQKPBDLXTLKK-UHFFFAOYSA-N
XLogP4.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396
ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100666887
ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate
CID 100669714
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754623
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate (CID 100591636) is ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)NCc2ccc(OC)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is FYZQKPBDLXTLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-3-24-17(22)15-10-13(6-9-16(15)19)21-18(25)20-11-12-4-7-14(23-2)8-5-12/h4-10H,3,11H2,1-2H3,(H2,20,21,25).
What are the key properties of ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate?
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 378.88 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100591636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).