2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide

C20H17Cl3N4OS — CID 1380207

IUPAC2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N4OS/c1-12-6-2-3-9-14(12)17(28)26-18(20(21,22)23)27-19(29)25-15-10-4-7-13-8-5-11-24-16(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)/t18-/m1/s1
InChIKeyZLJGEPUKEMFEPN-GOSISDBHSA-N
MW467.81 g/mol
LogP4.96
Rot. Bonds4

About 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide

2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 1380207) has the molecular formula C20H17Cl3N4OS and a molecular weight of 467.81 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
PubChem CID1380207
Molecular FormulaC20H17Cl3N4OS
Molecular Weight467.81 g/mol
Exact Mass466.02
IUPAC Name2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N4OS/c1-12-6-2-3-9-14(12)17(28)26-18(20(21,22)23)27-19(29)25-15-10-4-7-13-8-5-11-24-16(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)/t18-/m1/s1
InChIKeyZLJGEPUKEMFEPN-GOSISDBHSA-N
XLogP4.96
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 54.96
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-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 178128236
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3092501
2-methyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4549022
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591661
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
3-phenyl-3-pyrrolidin-1-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 139519224
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide (CID 1380207) is 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide is Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide?
The InChIKey is ZLJGEPUKEMFEPN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17Cl3N4OS/c1-12-6-2-3-9-14(12)17(28)26-18(20(21,22)23)27-19(29)25-15-10-4-7-13-8-5-11-24-16(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)/t18-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide?
2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 467.81 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 1380207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).