ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate

C14H18Cl3N3O3S — CID 2268669

IUPACethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCOC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3O3S/c1-3-22-10-7-5-9(6-8-10)18-12(24)19-11(14(15,16)17)20-13(21)23-4-2/h5-8,11H,3-4H2,1-2H3,(H,20,21)(H2,18,19,24)/t11-/m1/s1
InChIKeyKSUZFVDURMEBRW-LLVKDONJSA-N
MW414.74 g/mol
LogP3.81
Rot. Bonds6

About ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate

ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 2268669) has the molecular formula C14H18Cl3N3O3S and a molecular weight of 414.74 g/mol. Its IUPAC name is ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
PubChem CID2268669
Molecular FormulaC14H18Cl3N3O3S
Molecular Weight414.74 g/mol
Exact Mass413.01
IUPAC Nameethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCOC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3O3S/c1-3-22-10-7-5-9(6-8-10)18-12(24)19-11(14(15,16)17)20-13(21)23-4-2/h5-8,11H,3-4H2,1-2H3,(H,20,21)(H2,18,19,24)/t11-/m1/s1
InChIKeyKSUZFVDURMEBRW-LLVKDONJSA-N
XLogP3.81
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 5258722
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 51681752

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate (CID 2268669) is ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate is CCOC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is KSUZFVDURMEBRW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18Cl3N3O3S/c1-3-22-10-7-5-9(6-8-10)18-12(24)19-11(14(15,16)17)20-13(21)23-4-2/h5-8,11H,3-4H2,1-2H3,(H,20,21)(H2,18,19,24)/t11-/m1/s1.
What are the key properties of ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 414.74 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 2268669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).