N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide

C17H23Cl4N3OS — CID 98123378

IUPACN-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
SMILESCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H23Cl4N3OS/c1-2-3-4-5-6-10-14(25)23-15(17(19,20)21)24-16(26)22-13-9-7-8-12(18)11-13/h7-9,11,15H,2-6,10H2,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeySGYJSKNZLWYOIF-OAHLLOKOSA-N
MW459.27 g/mol
LogP5.80
Rot. Bonds9

About N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide

N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide (PubChem CID 98123378) has the molecular formula C17H23Cl4N3OS and a molecular weight of 459.27 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
PubChem CID98123378
Molecular FormulaC17H23Cl4N3OS
Molecular Weight459.27 g/mol
Exact Mass457.03
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
SMILESCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H23Cl4N3OS/c1-2-3-4-5-6-10-14(25)23-15(17(19,20)21)24-16(26)22-13-9-7-8-12(18)11-13/h7-9,11,15H,2-6,10H2,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeySGYJSKNZLWYOIF-OAHLLOKOSA-N
XLogP5.80
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.27
LogP ≤ 55.80
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-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
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-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide (CID 98123378) is N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide is CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide?
The InChIKey is SGYJSKNZLWYOIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23Cl4N3OS/c1-2-3-4-5-6-10-14(25)23-15(17(19,20)21)24-16(26)22-13-9-7-8-12(18)11-13/h7-9,11,15H,2-6,10H2,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide?
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide has a molecular weight of 459.27 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide is sourced from PubChem (CID 98123378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).