methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate

C15H21ClN2O3S — CID 3381039

IUPACmethyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C15H21ClN2O3S/c1-20-13-8-7-11(16)10-12(13)18-15(22)17-9-5-3-4-6-14(19)21-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,22)
InChIKeySOXSXVYQMNYERQ-UHFFFAOYSA-N
MW344.86 g/mol
LogP3.37
Rot. Bonds8

About methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate

methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate (PubChem CID 3381039) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
PubChem CID3381039
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Namemethyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C15H21ClN2O3S/c1-20-13-8-7-11(16)10-12(13)18-15(22)17-9-5-3-4-6-14(19)21-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,22)
InChIKeySOXSXVYQMNYERQ-UHFFFAOYSA-N
XLogP3.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate
CID 8767975
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate (CID 3381039) is methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)Nc1cc(Cl)ccc1OC.
What is the InChIKey of methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate?
The InChIKey is SOXSXVYQMNYERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-20-13-8-7-11(16)10-12(13)18-15(22)17-9-5-3-4-6-14(19)21-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,22).
What are the key properties of methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate?
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate has a molecular weight of 344.86 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate is sourced from PubChem (CID 3381039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).