methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate

C13H15Cl2N3O3S — CID 9094192

IUPACmethyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O3S/c1-21-11(19)3-2-6-16-13(22)18-17-12(20)9-7-8(14)4-5-10(9)15/h4-5,7H,2-3,6H2,1H3,(H,17,20)(H2,16,18,22)
InChIKeyQGTSEDLCRHHXMH-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate

methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate (PubChem CID 9094192) has the molecular formula C13H15Cl2N3O3S and a molecular weight of 364.25 g/mol. Its IUPAC name is methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
PubChem CID9094192
Molecular FormulaC13H15Cl2N3O3S
Molecular Weight364.25 g/mol
Exact Mass363.02
IUPAC Namemethyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O3S/c1-21-11(19)3-2-6-16-13(22)18-17-12(20)9-7-8(14)4-5-10(9)15/h4-5,7H,2-3,6H2,1H3,(H,17,20)(H2,16,18,22)
InChIKeyQGTSEDLCRHHXMH-UHFFFAOYSA-N
XLogP2.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 40648193
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
CID 8669515
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
CID 9095187
methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
CID 9053925
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
methyl 3-[(2-chloro-5-hydroxybenzoyl)amino]propanoate
CID 106501475
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
N'-acetyl-2,5-dichlorobenzohydrazide
CID 47099470

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate (CID 9094192) is methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate is COC(=O)CCCNC(=S)NNC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate?
The InChIKey is QGTSEDLCRHHXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3S/c1-21-11(19)3-2-6-16-13(22)18-17-12(20)9-7-8(14)4-5-10(9)15/h4-5,7H,2-3,6H2,1H3,(H,17,20)(H2,16,18,22).
What are the key properties of methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate?
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate has a molecular weight of 364.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate is sourced from PubChem (CID 9094192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).