ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate

C16H23N3O2S — CID 3844314

IUPACethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(C)=NNC(=S)NC)cc1
InChIInChI=1S/C16H23N3O2S/c1-4-21-15(20)7-5-6-13-8-10-14(11-9-13)12(2)18-19-16(22)17-3/h8-11H,4-7H2,1-3H3,(H2,17,19,22)
InChIKeyJDMKKOYOYDCFQV-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate

ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate (PubChem CID 3844314) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate
PubChem CID3844314
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Nameethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(C)=NNC(=S)NC)cc1
InChIInChI=1S/C16H23N3O2S/c1-4-21-15(20)7-5-6-13-8-10-14(11-9-13)12(2)18-19-16(22)17-3/h8-11H,4-7H2,1-3H3,(H2,17,19,22)
InChIKeyJDMKKOYOYDCFQV-UHFFFAOYSA-N
XLogP2.39
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
N,N'-bis[1-(4-propylphenyl)ethylideneamino]butanediamide
CID 4173019
methyl N-[1-(4-propylphenyl)ethylideneamino]carbamate
CID 5002814
1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 54119052
N'-[(Z)-1-(4-butylphenyl)ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9180162
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
CID 143472880
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
N-[1-(4-butylphenyl)ethylideneamino]cyclopentanecarboxamide
CID 24818445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate (CID 3844314) is ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate is CCOC(=O)CCCc1ccc(C(C)=NNC(=S)NC)cc1.
What is the InChIKey of ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate?
The InChIKey is JDMKKOYOYDCFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-21-15(20)7-5-6-13-8-10-14(11-9-13)12(2)18-19-16(22)17-3/h8-11H,4-7H2,1-3H3,(H2,17,19,22).
What are the key properties of ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate?
ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate has a molecular weight of 321.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate is sourced from PubChem (CID 3844314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).