methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate

C12H15Cl2N3O2S — CID 9053925

IUPACmethyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H15Cl2N3O2S/c1-19-10(18)3-2-4-16-12(20)17-7-5-8(13)11(15)9(14)6-7/h5-6H,2-4,15H2,1H3,(H2,16,17,20)
InChIKeyIYLYLPYKYUXHMC-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.82
Rot. Bonds5

About methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate

methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate (PubChem CID 9053925) has the molecular formula C12H15Cl2N3O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
PubChem CID9053925
Molecular FormulaC12H15Cl2N3O2S
Molecular Weight336.24 g/mol
Exact Mass335.03
IUPAC Namemethyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H15Cl2N3O2S/c1-19-10(18)3-2-4-16-12(20)17-7-5-8(13)11(15)9(14)6-7/h5-6H,2-4,15H2,1H3,(H2,16,17,20)
InChIKeyIYLYLPYKYUXHMC-UHFFFAOYSA-N
XLogP2.82
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate with MolForge

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Related Compounds

methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
1-(4-amino-3,5-dichlorophenyl)-3-ethylthiourea
CID 8625286
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
CID 9094173
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
CID 9094192
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
CID 8620380
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
CID 3282631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate (CID 9053925) is methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate is COC(=O)CCCNC(=S)Nc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate?
The InChIKey is IYLYLPYKYUXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2S/c1-19-10(18)3-2-4-16-12(20)17-7-5-8(13)11(15)9(14)6-7/h5-6H,2-4,15H2,1H3,(H2,16,17,20).
What are the key properties of methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate?
methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate has a molecular weight of 336.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 9053925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).