2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide

C21H18Cl3N3OS — CID 6610938

IUPAC2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C21H18Cl3N3OS/c22-21(23,24)19(26-18(28)13-14-7-2-1-3-8-14)27-20(29)25-17-12-6-10-15-9-4-5-11-16(15)17/h1-12,19H,13H2,(H,26,28)(H2,25,27,29)
InChIKeyPRHPVIHHJGMQMD-UHFFFAOYSA-N
MW466.82 g/mol
LogP5.18
Rot. Bonds5

About 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide

2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide (PubChem CID 6610938) has the molecular formula C21H18Cl3N3OS and a molecular weight of 466.82 g/mol. Its IUPAC name is 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
PubChem CID6610938
Molecular FormulaC21H18Cl3N3OS
Molecular Weight466.82 g/mol
Exact Mass465.02
IUPAC Name2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C21H18Cl3N3OS/c22-21(23,24)19(26-18(28)13-14-7-2-1-3-8-14)27-20(29)25-17-12-6-10-15-9-4-5-11-16(15)17/h1-12,19H,13H2,(H,26,28)(H2,25,27,29)
InChIKeyPRHPVIHHJGMQMD-UHFFFAOYSA-N
XLogP5.18
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 55.18
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-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561
2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 2830339
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950
4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851
3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3093468
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide
CID 178128213
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide
CID 99662544

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
The IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide (CID 6610938) is 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide is O=C(Cc1ccccc1)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
The InChIKey is PRHPVIHHJGMQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3OS/c22-21(23,24)19(26-18(28)13-14-7-2-1-3-8-14)27-20(29)25-17-12-6-10-15-9-4-5-11-16(15)17/h1-12,19H,13H2,(H,26,28)(H2,25,27,29).
What are the key properties of 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide has a molecular weight of 466.82 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide is sourced from PubChem (CID 6610938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).