methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate

C18H17Cl4N3OS — CID 2252635

IUPACmethyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate
SMILESCOC(=N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C18H17Cl4N3OS/c1-11-3-5-12(6-4-11)15(26-2)24-16(18(20,21)22)25-17(27)23-14-9-7-13(19)8-10-14/h3-10,16H,1-2H3,(H2,23,25,27)/t16-/m1/s1
InChIKeyFXQGTCHGQJFMJA-MRXNPFEDSA-N
MW465.23 g/mol
LogP5.72
Rot. Bonds4

About methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate

methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate (PubChem CID 2252635) has the molecular formula C18H17Cl4N3OS and a molecular weight of 465.23 g/mol. Its IUPAC name is methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate
PubChem CID2252635
Molecular FormulaC18H17Cl4N3OS
Molecular Weight465.23 g/mol
Exact Mass462.98
IUPAC Namemethyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate
SMILESCOC(=N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C18H17Cl4N3OS/c1-11-3-5-12(6-4-11)15(26-2)24-16(18(20,21)22)25-17(27)23-14-9-7-13(19)8-10-14/h3-10,16H,1-2H3,(H2,23,25,27)/t16-/m1/s1
InChIKeyFXQGTCHGQJFMJA-MRXNPFEDSA-N
XLogP5.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.23
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
CID 6611972
methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
CID 3387098
methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
CID 2830390
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate?
The IUPAC name of methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate (CID 2252635) is methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate.
What is the SMILES notation for methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate?
The canonical SMILES for methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate is COC(=N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate?
The InChIKey is FXQGTCHGQJFMJA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17Cl4N3OS/c1-11-3-5-12(6-4-11)15(26-2)24-16(18(20,21)22)25-17(27)23-14-9-7-13(19)8-10-14/h3-10,16H,1-2H3,(H2,23,25,27)/t16-/m1/s1.
What are the key properties of methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate?
methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate has a molecular weight of 465.23 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate is sourced from PubChem (CID 2252635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).