2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide

C20H17Cl3N4OS — CID 3094500

IUPAC2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N4OS/c21-20(22,23)18(26-16(28)12-13-6-2-1-3-7-13)27-19(29)25-15-10-4-8-14-9-5-11-24-17(14)15/h1-11,18H,12H2,(H,26,28)(H2,25,27,29)
InChIKeyYZBWADVUVUNZCM-UHFFFAOYSA-N
MW467.81 g/mol
LogP4.58
Rot. Bonds5

About 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide

2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide (PubChem CID 3094500) has the molecular formula C20H17Cl3N4OS and a molecular weight of 467.81 g/mol. Its IUPAC name is 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
PubChem CID3094500
Molecular FormulaC20H17Cl3N4OS
Molecular Weight467.81 g/mol
Exact Mass466.02
IUPAC Name2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N4OS/c21-20(22,23)18(26-16(28)12-13-6-2-1-3-7-13)27-19(29)25-15-10-4-8-14-9-5-11-24-17(14)15/h1-11,18H,12H2,(H,26,28)(H2,25,27,29)
InChIKeyYZBWADVUVUNZCM-UHFFFAOYSA-N
XLogP4.58
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 139519224
2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
CID 1380207
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591661
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
1-benzyl-3-quinolin-8-ylthiourea
CID 8655123
(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 178128236
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
N-[2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
CID 2830547
N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
CID 7024551
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-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide?
The IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide (CID 3094500) is 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide is O=C(Cc1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl.
What is the InChIKey of 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide?
The InChIKey is YZBWADVUVUNZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4OS/c21-20(22,23)18(26-16(28)12-13-6-2-1-3-7-13)27-19(29)25-15-10-4-8-14-9-5-11-24-17(14)15/h1-11,18H,12H2,(H,26,28)(H2,25,27,29).
What are the key properties of 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide?
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide has a molecular weight of 467.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide is sourced from PubChem (CID 3094500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).