methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate

C14H18Cl2N2O2S — CID 8658320

IUPACmethyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2S/c1-20-13(19)5-3-2-4-6-17-14(21)18-12-8-10(15)7-11(16)9-12/h7-9H,2-6H2,1H3,(H2,17,18,21)
InChIKeyUUMUZSWTKKXCQN-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.01
Rot. Bonds7

About methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate

methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate (PubChem CID 8658320) has the molecular formula C14H18Cl2N2O2S and a molecular weight of 349.28 g/mol. Its IUPAC name is methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
PubChem CID8658320
Molecular FormulaC14H18Cl2N2O2S
Molecular Weight349.28 g/mol
Exact Mass348.05
IUPAC Namemethyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2S/c1-20-13(19)5-3-2-4-6-17-14(21)18-12-8-10(15)7-11(16)9-12/h7-9H,2-6H2,1H3,(H2,17,18,21)
InChIKeyUUMUZSWTKKXCQN-UHFFFAOYSA-N
XLogP4.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.01
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

methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
CID 9053925
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
CID 8620380
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
CID 103858616
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate (CID 8658320) is methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate?
The InChIKey is UUMUZSWTKKXCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2S/c1-20-13(19)5-3-2-4-6-17-14(21)18-12-8-10(15)7-11(16)9-12/h7-9H,2-6H2,1H3,(H2,17,18,21).
What are the key properties of methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate?
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate has a molecular weight of 349.28 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate is sourced from PubChem (CID 8658320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).