ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate

C14H19BrN2O2S — CID 3684881

IUPACethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O2S/c1-3-19-13(18)5-4-8-16-14(20)17-11-6-7-12(15)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,20)
InChIKeyNPURRLWDDBONRJ-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.39
Rot. Bonds6

About ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate

ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate (PubChem CID 3684881) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
PubChem CID3684881
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Nameethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O2S/c1-3-19-13(18)5-4-8-16-14(20)17-11-6-7-12(15)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,20)
InChIKeyNPURRLWDDBONRJ-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
CID 29206931
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757156
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
CID 3282631
ethyl 4-[(4-acetylphenyl)carbamoylamino]butanoate
CID 38882652
N'-(4-bromo-3-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 108525873
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 8500146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate (CID 3684881) is ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate is CCOC(=O)CCCNC(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate?
The InChIKey is NPURRLWDDBONRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-3-19-13(18)5-4-8-16-14(20)17-11-6-7-12(15)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate?
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate has a molecular weight of 359.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 3684881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).