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

C12H14Cl3N3OS — CID 2830390

IUPACmethyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
SMILESCOC(=NC(NC(N)=S)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C12H14Cl3N3OS/c1-7-3-5-8(6-4-7)9(19-2)17-10(12(13,14)15)18-11(16)20/h3-6,10H,1-2H3,(H3,16,18,20)
InChIKeyTYEHXYOJLURBQD-UHFFFAOYSA-N
MW354.69 g/mol
LogP2.92
Rot. Bonds3

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

methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate (PubChem CID 2830390) has the molecular formula C12H14Cl3N3OS and a molecular weight of 354.69 g/mol. Its IUPAC name is methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
PubChem CID2830390
Molecular FormulaC12H14Cl3N3OS
Molecular Weight354.69 g/mol
Exact Mass352.99
IUPAC Namemethyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
SMILESCOC(=NC(NC(N)=S)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C12H14Cl3N3OS/c1-7-3-5-8(6-4-7)9(19-2)17-10(12(13,14)15)18-11(16)20/h3-6,10H,1-2H3,(H3,16,18,20)
InChIKeyTYEHXYOJLURBQD-UHFFFAOYSA-N
XLogP2.92
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.69
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The IUPAC name of methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate (CID 2830390) is methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate.
What is the SMILES notation for methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The canonical SMILES for methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate is COC(=NC(NC(N)=S)C(Cl)(Cl)Cl)c1ccc(C)cc1.
What is the InChIKey of methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The InChIKey is TYEHXYOJLURBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3N3OS/c1-7-3-5-8(6-4-7)9(19-2)17-10(12(13,14)15)18-11(16)20/h3-6,10H,1-2H3,(H3,16,18,20).
What are the key properties of methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate has a molecular weight of 354.69 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate is sourced from PubChem (CID 2830390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).