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

C16H17Cl3N4OS — CID 2830528

IUPAC2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C16H17Cl3N4OS/c1-9(2)13(24)22-14(16(17,18)19)23-15(25)21-11-7-3-5-10-6-4-8-20-12(10)11/h3-9,14H,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyVNSZCCNYBOWQMW-UHFFFAOYSA-N
MW419.77 g/mol
LogP3.99
Rot. Bonds4

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

2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide (PubChem CID 2830528) has the molecular formula C16H17Cl3N4OS and a molecular weight of 419.77 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
PubChem CID2830528
Molecular FormulaC16H17Cl3N4OS
Molecular Weight419.77 g/mol
Exact Mass418.02
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C16H17Cl3N4OS/c1-9(2)13(24)22-14(16(17,18)19)23-15(25)21-11-7-3-5-10-6-4-8-20-12(10)11/h3-9,14H,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyVNSZCCNYBOWQMW-UHFFFAOYSA-N
XLogP3.99
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.77
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide (CID 2830528) is 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide is CC(C)C(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?
The InChIKey is VNSZCCNYBOWQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3N4OS/c1-9(2)13(24)22-14(16(17,18)19)23-15(25)21-11-7-3-5-10-6-4-8-20-12(10)11/h3-9,14H,1-2H3,(H,22,24)(H2,21,23,25).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide?
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide has a molecular weight of 419.77 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide is sourced from PubChem (CID 2830528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).