methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate

C21H25ClN4O2S — CID 100749245

IUPACmethyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25ClN4O2S/c1-25-9-11-26(12-10-25)17-6-3-15(4-7-17)14-23-21(29)24-19-13-16(20(27)28-2)5-8-18(19)22/h3-8,13H,9-12,14H2,1-2H3,(H2,23,24,29)
InChIKeyLEKRKBDYLOBYIK-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.37
Rot. Bonds5

About methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate

methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate (PubChem CID 100749245) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
PubChem CID100749245
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Namemethyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25ClN4O2S/c1-25-9-11-26(12-10-25)17-6-3-15(4-7-17)14-23-21(29)24-19-13-16(20(27)28-2)5-8-18(19)22/h3-8,13H,9-12,14H2,1-2H3,(H2,23,24,29)
InChIKeyLEKRKBDYLOBYIK-UHFFFAOYSA-N
XLogP3.37
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
CID 100630725
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
CID 100724003
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348
methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
CID 100612062
1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749072
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate (CID 100749245) is methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate?
The InChIKey is LEKRKBDYLOBYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-25-9-11-26(12-10-25)17-6-3-15(4-7-17)14-23-21(29)24-19-13-16(20(27)28-2)5-8-18(19)22/h3-8,13H,9-12,14H2,1-2H3,(H2,23,24,29).
What are the key properties of methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate?
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate has a molecular weight of 432.98 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100749245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).