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

C27H22Cl3N3OS — CID 2830339

IUPAC2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
SMILESO=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22Cl3N3OS/c28-27(29,30)25(33-26(35)31-22-17-9-15-18-10-7-8-16-21(18)22)32-24(34)23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17,23,25H,(H,32,34)(H2,31,33,35)
InChIKeyMFPCCTLEXJFWIR-UHFFFAOYSA-N
MW542.92 g/mol
LogP6.77
Rot. Bonds6

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

2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide (PubChem CID 2830339) has the molecular formula C27H22Cl3N3OS and a molecular weight of 542.92 g/mol. Its IUPAC name is 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide.

Molecular Properties

Compound Name2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
PubChem CID2830339
Molecular FormulaC27H22Cl3N3OS
Molecular Weight542.92 g/mol
Exact Mass541.05
IUPAC Name2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
SMILESO=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22Cl3N3OS/c28-27(29,30)25(33-26(35)31-22-17-9-15-18-10-7-8-16-21(18)22)32-24(34)23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17,23,25H,(H,32,34)(H2,31,33,35)
InChIKeyMFPCCTLEXJFWIR-UHFFFAOYSA-N
XLogP6.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.92
LogP ≤ 56.77
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-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3562838
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
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
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
2-(naphthalen-1-ylcarbamoylamino)-2-phenylacetic acid
CID 13306003

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
The IUPAC name of 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide (CID 2830339) is 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide.
What is the SMILES notation for 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
The canonical SMILES for 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide is O=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
The InChIKey is MFPCCTLEXJFWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3N3OS/c28-27(29,30)25(33-26(35)31-22-17-9-15-18-10-7-8-16-21(18)22)32-24(34)23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17,23,25H,(H,32,34)(H2,31,33,35).
What are the key properties of 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide?
2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide has a molecular weight of 542.92 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide is sourced from PubChem (CID 2830339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).