methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate

C18H17BrCl3N3OS — CID 6611972

IUPACmethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
SMILESCOC(=NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C18H17BrCl3N3OS/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)
InChIKeyVKEYTVNFIYNOCU-UHFFFAOYSA-N
MW509.68 g/mol
LogP5.83
Rot. Bonds4

About methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate

methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate (PubChem CID 6611972) has the molecular formula C18H17BrCl3N3OS and a molecular weight of 509.68 g/mol. Its IUPAC name is methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
PubChem CID6611972
Molecular FormulaC18H17BrCl3N3OS
Molecular Weight509.68 g/mol
Exact Mass506.93
IUPAC Namemethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
SMILESCOC(=NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C18H17BrCl3N3OS/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)
InChIKeyVKEYTVNFIYNOCU-UHFFFAOYSA-N
XLogP5.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.83
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'}

Analyze methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate with MolForge

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Related Compounds

methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate
CID 2252635
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
4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 3993030
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The IUPAC name of methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate (CID 6611972) is methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate.
What is the SMILES notation for methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The canonical SMILES for methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate is COC(=NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(C)cc1.
What is the InChIKey of methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The InChIKey is VKEYTVNFIYNOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl3N3OS/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).
What are the key properties of methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate has a molecular weight of 509.68 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate is sourced from PubChem (CID 6611972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).