2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide

C22H20Cl3N3OS — CID 2831452

IUPAC2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1cccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C22H20Cl3N3OS/c1-14-6-4-10-17(12-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-9-5-8-15-7-2-3-11-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
InChIKeyHCONHPDUTHSFBP-UHFFFAOYSA-N
MW480.85 g/mol
LogP5.49
Rot. Bonds5

About 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide

2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2831452) 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-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2831452
Molecular FormulaC22H20Cl3N3OS
Molecular Weight480.85 g/mol
Exact Mass479.04
IUPAC Name2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1cccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C22H20Cl3N3OS/c1-14-6-4-10-17(12-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-9-5-8-15-7-2-3-11-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
InChIKeyHCONHPDUTHSFBP-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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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide (CID 2831452) is 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide is Cc1cccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is HCONHPDUTHSFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3OS/c1-14-6-4-10-17(12-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-9-5-8-15-7-2-3-11-18(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-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide?
2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(3-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-[(3-methylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2831452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).