methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate

C17H26N2O4S — CID 3310336

IUPACmethyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
SMILESCCOC(CCCNC(=S)Nc1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C17H26N2O4S/c1-4-22-15(23-5-2)7-6-12-18-17(24)19-14-10-8-13(9-11-14)16(20)21-3/h8-11,15H,4-7,12H2,1-3H3,(H2,18,19,24)
InChIKeyNTMQJIIYIAWOCO-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.94
Rot. Bonds10

About methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate

methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate (PubChem CID 3310336) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
PubChem CID3310336
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Namemethyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
SMILESCCOC(CCCNC(=S)Nc1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C17H26N2O4S/c1-4-22-15(23-5-2)7-6-12-18-17(24)19-14-10-8-13(9-11-14)16(20)21-3/h8-11,15H,4-7,12H2,1-3H3,(H2,18,19,24)
InChIKeyNTMQJIIYIAWOCO-UHFFFAOYSA-N
XLogP2.94
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3854982
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
CID 3693227
methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate
CID 22098426
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate (CID 3310336) is methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate is CCOC(CCCNC(=S)Nc1ccc(C(=O)OC)cc1)OCC.
What is the InChIKey of methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate?
The InChIKey is NTMQJIIYIAWOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-22-15(23-5-2)7-6-12-18-17(24)19-14-10-8-13(9-11-14)16(20)21-3/h8-11,15H,4-7,12H2,1-3H3,(H2,18,19,24).
What are the key properties of methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate?
methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate has a molecular weight of 354.47 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate is sourced from PubChem (CID 3310336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).