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

C16H22Cl3N3OS — CID 3387098

IUPACmethyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
SMILESCOC(=NC(NC(=S)NC(C)(C)C)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C16H22Cl3N3OS/c1-10-6-8-11(9-7-10)12(23-5)20-13(16(17,18)19)21-14(24)22-15(2,3)4/h6-9,13H,1-5H3,(H2,21,22,24)
InChIKeyRUTDVTZVUCXSFQ-UHFFFAOYSA-N
MW410.80 g/mol
LogP4.35
Rot. Bonds3

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

methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate (PubChem CID 3387098) has the molecular formula C16H22Cl3N3OS and a molecular weight of 410.80 g/mol. Its IUPAC name is methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
PubChem CID3387098
Molecular FormulaC16H22Cl3N3OS
Molecular Weight410.80 g/mol
Exact Mass409.05
IUPAC Namemethyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
SMILESCOC(=NC(NC(=S)NC(C)(C)C)C(Cl)(Cl)Cl)c1ccc(C)cc1
InChIInChI=1S/C16H22Cl3N3OS/c1-10-6-8-11(9-7-10)12(23-5)20-13(16(17,18)19)21-14(24)22-15(2,3)4/h6-9,13H,1-5H3,(H2,21,22,24)
InChIKeyRUTDVTZVUCXSFQ-UHFFFAOYSA-N
XLogP4.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 54.35
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-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
CID 2830390
methyl 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzenecarboximidate
CID 2252635
methyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
CID 6611972
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
N-[(1S)-1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 11909249
N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 4173727
methyl (1E)-4-methylbenzenecarbohydrazonate
CID 55253274
methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate
CID 901830
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The IUPAC name of methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate (CID 3387098) is methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate.
What is the SMILES notation for methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The canonical SMILES for methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate is COC(=NC(NC(=S)NC(C)(C)C)C(Cl)(Cl)Cl)c1ccc(C)cc1.
What is the InChIKey of methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
The InChIKey is RUTDVTZVUCXSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl3N3OS/c1-10-6-8-11(9-7-10)12(23-5)20-13(16(17,18)19)21-14(24)22-15(2,3)4/h6-9,13H,1-5H3,(H2,21,22,24).
What are the key properties of methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate?
methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate has a molecular weight of 410.80 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(tert-butylcarbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate is sourced from PubChem (CID 3387098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).