ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate

C14H18Cl3N3O2S — CID 18839259

IUPACethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCOC(=O)NC(NC(=S)Nc1ccccc1CC)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3O2S/c1-3-9-7-5-6-8-10(9)18-12(23)19-11(14(15,16)17)20-13(21)22-4-2/h5-8,11H,3-4H2,1-2H3,(H,20,21)(H2,18,19,23)
InChIKeyKJXFYBVYAIIKPP-UHFFFAOYSA-N
MW398.74 g/mol
LogP3.98
Rot. Bonds5

About ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate

ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 18839259) has the molecular formula C14H18Cl3N3O2S and a molecular weight of 398.74 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
PubChem CID18839259
Molecular FormulaC14H18Cl3N3O2S
Molecular Weight398.74 g/mol
Exact Mass397.02
IUPAC Nameethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCOC(=O)NC(NC(=S)Nc1ccccc1CC)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3O2S/c1-3-9-7-5-6-8-10(9)18-12(23)19-11(14(15,16)17)20-13(21)22-4-2/h5-8,11H,3-4H2,1-2H3,(H,20,21)(H2,18,19,23)
InChIKeyKJXFYBVYAIIKPP-UHFFFAOYSA-N
XLogP3.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 53.98
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

ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2282704
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839283
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate (CID 18839259) is ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate is CCOC(=O)NC(NC(=S)Nc1ccccc1CC)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is KJXFYBVYAIIKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N3O2S/c1-3-9-7-5-6-8-10(9)18-12(23)19-11(14(15,16)17)20-13(21)22-4-2/h5-8,11H,3-4H2,1-2H3,(H,20,21)(H2,18,19,23).
What are the key properties of ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate?
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 398.74 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 18839259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).