methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate

C11H10Cl5N3O2S — CID 2301609

IUPACmethyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCOC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl5N3O2S/c1-21-10(20)19-8(11(14,15)16)18-9(22)17-7-5(12)3-2-4-6(7)13/h2-4,8H,1H3,(H,19,20)(H2,17,18,22)/t8-/m0/s1
InChIKeyDRWNHLIQGXLAGV-QMMMGPOBSA-N
MW425.55 g/mol
LogP4.33
Rot. Bonds3

About methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate

methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 2301609) has the molecular formula C11H10Cl5N3O2S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID2301609
Molecular FormulaC11H10Cl5N3O2S
Molecular Weight425.55 g/mol
Exact Mass422.89
IUPAC Namemethyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCOC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl5N3O2S/c1-21-10(20)19-8(11(14,15)16)18-9(22)17-7-5(12)3-2-4-6(7)13/h2-4,8H,1H3,(H,19,20)(H2,17,18,22)/t8-/m0/s1
InChIKeyDRWNHLIQGXLAGV-QMMMGPOBSA-N
XLogP4.33
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea
CID 3091296
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2308955
4-methyl-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 5196273
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2305777
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1048523
2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2506492
4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2302489
methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
CID 51056913
N-[(2,6-dichlorophenyl)carbamothioyl]acetamide
CID 12952276
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate (CID 2301609) is methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate is COC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is DRWNHLIQGXLAGV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10Cl5N3O2S/c1-21-10(20)19-8(11(14,15)16)18-9(22)17-7-5(12)3-2-4-6(7)13/h2-4,8H,1H3,(H,19,20)(H2,17,18,22)/t8-/m0/s1.
What are the key properties of methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 425.55 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 2301609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).