N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide

C29H48Cl3N3OS — CID 4606269

IUPACN-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C29H48Cl3N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(36)34-27(29(30,31)32)35-28(37)33-25-22-23(2)20-21-24(25)3/h20-22,27H,4-19H2,1-3H3,(H,34,36)(H2,33,35,37)
InChIKeyFYUFOLUKJNYOOV-UHFFFAOYSA-N
MW593.15 g/mol
LogP9.66
Rot. Bonds19

About N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide

N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide (PubChem CID 4606269) has the molecular formula C29H48Cl3N3OS and a molecular weight of 593.15 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
PubChem CID4606269
Molecular FormulaC29H48Cl3N3OS
Molecular Weight593.15 g/mol
Exact Mass591.26
IUPAC NameN-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C29H48Cl3N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(36)34-27(29(30,31)32)35-28(37)33-25-22-23(2)20-21-24(25)3/h20-22,27H,4-19H2,1-3H3,(H,34,36)(H2,33,35,37)
InChIKeyFYUFOLUKJNYOOV-UHFFFAOYSA-N
XLogP9.66
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.15
LogP ≤ 59.66
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-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
CID 7024823
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide (CID 4606269) is N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide?
The InChIKey is FYUFOLUKJNYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48Cl3N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(36)34-27(29(30,31)32)35-28(37)33-25-22-23(2)20-21-24(25)3/h20-22,27H,4-19H2,1-3H3,(H,34,36)(H2,33,35,37).
What are the key properties of N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide?
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide has a molecular weight of 593.15 g/mol, XLogP of 9.66, 19 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-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide is sourced from PubChem (CID 4606269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).