N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide

C23H35Cl4N3OS — CID 4090269

IUPACN-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H35Cl4N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(31)29-21(23(25,26)27)30-22(32)28-19-16-14-18(24)15-17-19/h14-17,21H,2-13H2,1H3,(H,29,31)(H2,28,30,32)
InChIKeyQUOSMCFHZJLUNC-UHFFFAOYSA-N
MW543.43 g/mol
LogP8.14
Rot. Bonds15

About N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide

N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide (PubChem CID 4090269) has the molecular formula C23H35Cl4N3OS and a molecular weight of 543.43 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
PubChem CID4090269
Molecular FormulaC23H35Cl4N3OS
Molecular Weight543.43 g/mol
Exact Mass541.13
IUPAC NameN-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H35Cl4N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(31)29-21(23(25,26)27)30-22(32)28-19-16-14-18(24)15-17-19/h14-17,21H,2-13H2,1H3,(H,29,31)(H2,28,30,32)
InChIKeyQUOSMCFHZJLUNC-UHFFFAOYSA-N
XLogP8.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide (CID 4090269) is N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide?
The InChIKey is QUOSMCFHZJLUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl4N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(31)29-21(23(25,26)27)30-22(32)28-19-16-14-18(24)15-17-19/h14-17,21H,2-13H2,1H3,(H,29,31)(H2,28,30,32).
What are the key properties of N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide?
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide has a molecular weight of 543.43 g/mol, XLogP of 8.14, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide is sourced from PubChem (CID 4090269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).