2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide

C22H20Cl3N3OS — CID 2831451

IUPAC2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C22H20Cl3N3OS/c1-14-9-11-17(12-10-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
InChIKeyFCGKYYPMEJTENP-UHFFFAOYSA-N
MW480.85 g/mol
LogP5.49
Rot. Bonds5

About 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide

2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2831451) has the molecular formula C22H20Cl3N3OS and a molecular weight of 480.85 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2831451
Molecular FormulaC22H20Cl3N3OS
Molecular Weight480.85 g/mol
Exact Mass479.04
IUPAC Name2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C22H20Cl3N3OS/c1-14-9-11-17(12-10-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
InChIKeyFCGKYYPMEJTENP-UHFFFAOYSA-N
XLogP5.49
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 55.49
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

N-(2,2,2-Trichloro-1-(((mesitylamino)carbothioyl)amino)ethyl)benzamide
CID 2887414
2-phenyl-N-(2,2,2-trichloro-1-(p-tolylamino)ethyl)acetamide
CID 4109111
2-phenyl-N-[2,2,2-trichloro-1-(1-naphthylamino)ethyl]acetamide
CID 4287529
N-{2,2,2-Trichloro-1-[3-(2,4-dimethyl-phenyl)-thioureido]-ethyl}-benzamide
CID 3090814
2-(1-naphthyl)-N-[2,2,2-trichloro-1-({[(2,5-dimethylphenyl)amino]carbonothioyl}amino)ethyl]acetamide
CID 2831455
2-methyl-N-[2,2,2-trichloro-1-({[(2,4-dimethylphenyl)amino]carbonothioyl}amino)ethyl]benzamide
CID 2829992
2-methyl-N-[2,2,2-trichloro-1-({[(2-methylphenyl)amino]carbonothioyl}amino)ethyl]benzamide
CID 2829994
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-(naphthalen-1-yl)acetamide
CID 18564899
2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831453
3-methyl-N-[2,2,2-trichloro-1-(1-naphthylamino)ethyl]benzamide
CID 3092429
2-(1-naphthyl)-N-[2,2,2-trichloro-1-({[(3-methylphenyl)amino]carbonothioyl}amino)ethyl]acetamide
CID 2831452
2-(1-naphthalenyl)-N-[2,2,2-trichloro-1-[[(2-chloroanilino)-sulfanylidenemethyl]amino]ethyl]acetamide
CID 2831459

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide (CID 2831451) is 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide is Cc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is FCGKYYPMEJTENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3OS/c1-14-9-11-17(12-10-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30).
What are the key properties of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 480.85 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2831451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).