methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate

C11H11Cl4N3O2S — CID 2308955

IUPACmethyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCOC(=O)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4N3O2S/c1-20-10(19)18-8(11(13,14)15)17-9(21)16-7-4-2-3-6(12)5-7/h2-5,8H,1H3,(H,18,19)(H2,16,17,21)/t8-/m1/s1
InChIKeyPCRWEDMIAVSDCL-MRVPVSSYSA-N
MW391.11 g/mol
LogP3.68
Rot. Bonds3

About methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate

methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 2308955) has the molecular formula C11H11Cl4N3O2S and a molecular weight of 391.11 g/mol. Its IUPAC name is methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID2308955
Molecular FormulaC11H11Cl4N3O2S
Molecular Weight391.11 g/mol
Exact Mass388.93
IUPAC Namemethyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCOC(=O)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4N3O2S/c1-20-10(19)18-8(11(13,14)15)17-9(21)16-7-4-2-3-6(12)5-7/h2-5,8H,1H3,(H,18,19)(H2,16,17,21)/t8-/m1/s1
InChIKeyPCRWEDMIAVSDCL-MRVPVSSYSA-N
XLogP3.68
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 53.68
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

methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2301609
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2133230
3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2829965
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
methyl N-(3-chlorophenyl)carbamate
CID 16529
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate (CID 2308955) is methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate is COC(=O)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is PCRWEDMIAVSDCL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11Cl4N3O2S/c1-20-10(19)18-8(11(13,14)15)17-9(21)16-7-4-2-3-6(12)5-7/h2-5,8H,1H3,(H,18,19)(H2,16,17,21)/t8-/m1/s1.
What are the key properties of methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate?
methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 391.11 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 2308955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).