N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide

C16H22Cl3N3OS — CID 18839265

IUPACN-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)NC(NC(=S)Nc1ccccc1CC)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3N3OS/c1-3-5-10-13(23)21-14(16(17,18)19)22-15(24)20-12-9-7-6-8-11(12)4-2/h6-9,14H,3-5,10H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyLKXXUSKGDUACDK-UHFFFAOYSA-N
MW410.80 g/mol
LogP4.54
Rot. Bonds7

About N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide

N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide (PubChem CID 18839265) has the molecular formula C16H22Cl3N3OS and a molecular weight of 410.80 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
PubChem CID18839265
Molecular FormulaC16H22Cl3N3OS
Molecular Weight410.80 g/mol
Exact Mass409.05
IUPAC NameN-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)NC(NC(=S)Nc1ccccc1CC)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3N3OS/c1-3-5-10-13(23)21-14(16(17,18)19)22-15(24)20-12-9-7-6-8-11(12)4-2/h6-9,14H,3-5,10H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyLKXXUSKGDUACDK-UHFFFAOYSA-N
XLogP4.54
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
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-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839283
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide (CID 18839265) is N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide is CCCCC(=O)NC(NC(=S)Nc1ccccc1CC)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide?
The InChIKey is LKXXUSKGDUACDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl3N3OS/c1-3-5-10-13(23)21-14(16(17,18)19)22-15(24)20-12-9-7-6-8-11(12)4-2/h6-9,14H,3-5,10H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide?
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide has a molecular weight of 410.80 g/mol, XLogP of 4.54, 7 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-ethylphenyl)carbamothioylamino]ethyl]pentanamide is sourced from PubChem (CID 18839265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).