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

C19H27Cl4N3OS — CID 98130387

IUPACN-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
SMILESCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C19H27Cl4N3OS/c1-2-3-4-5-6-7-8-13-16(27)25-17(19(21,22)23)26-18(28)24-15-12-10-9-11-14(15)20/h9-12,17H,2-8,13H2,1H3,(H,25,27)(H2,24,26,28)/t17-/m1/s1
InChIKeyJCWBZILDBPKZGA-QGZVFWFLSA-N
MW487.32 g/mol
LogP6.58
Rot. Bonds11

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

N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide (PubChem CID 98130387) has the molecular formula C19H27Cl4N3OS and a molecular weight of 487.32 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
PubChem CID98130387
Molecular FormulaC19H27Cl4N3OS
Molecular Weight487.32 g/mol
Exact Mass485.06
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
SMILESCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C19H27Cl4N3OS/c1-2-3-4-5-6-7-8-13-16(27)25-17(19(21,22)23)26-18(28)24-15-12-10-9-11-14(15)20/h9-12,17H,2-8,13H2,1H3,(H,25,27)(H2,24,26,28)/t17-/m1/s1
InChIKeyJCWBZILDBPKZGA-QGZVFWFLSA-N
XLogP6.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 56.58
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-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
CID 51056913
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-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide (CID 98130387) is N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide is CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide?
The InChIKey is JCWBZILDBPKZGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27Cl4N3OS/c1-2-3-4-5-6-7-8-13-16(27)25-17(19(21,22)23)26-18(28)24-15-12-10-9-11-14(15)20/h9-12,17H,2-8,13H2,1H3,(H,25,27)(H2,24,26,28)/t17-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide?
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide has a molecular weight of 487.32 g/mol, XLogP of 6.58, 11 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-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide is sourced from PubChem (CID 98130387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).