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

C18H26Cl3N3O3S — CID 5258722

IUPACethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCCCCCOc1ccc(NC(=S)NC(NC(=O)OCC)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H26Cl3N3O3S/c1-3-5-6-7-12-27-14-10-8-13(9-11-14)22-16(28)23-15(18(19,20)21)24-17(25)26-4-2/h8-11,15H,3-7,12H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyXRYSOEBACCDSQI-UHFFFAOYSA-N
MW470.85 g/mol
LogP5.37
Rot. Bonds10

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

ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 5258722) has the molecular formula C18H26Cl3N3O3S and a molecular weight of 470.85 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
PubChem CID5258722
Molecular FormulaC18H26Cl3N3O3S
Molecular Weight470.85 g/mol
Exact Mass469.08
IUPAC Nameethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCCCCCOc1ccc(NC(=S)NC(NC(=O)OCC)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H26Cl3N3O3S/c1-3-5-6-7-12-27-14-10-8-13(9-11-14)22-16(28)23-15(18(19,20)21)24-17(25)26-4-2/h8-11,15H,3-7,12H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyXRYSOEBACCDSQI-UHFFFAOYSA-N
XLogP5.37
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.85
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253781
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate
CID 40581858
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate (CID 5258722) is ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate is CCCCCCOc1ccc(NC(=S)NC(NC(=O)OCC)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is XRYSOEBACCDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl3N3O3S/c1-3-5-6-7-12-27-14-10-8-13(9-11-14)22-16(28)23-15(18(19,20)21)24-17(25)26-4-2/h8-11,15H,3-7,12H2,1-2H3,(H,24,25)(H2,22,23,28).
What are the key properties of ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate?
ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 470.85 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 5258722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).