2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide

C12H14Cl4N4OS — CID 40510260

IUPAC2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl4N4OS/c1-6(2)9(21)19-10(12(14,15)16)20-11(22)18-8-4-3-7(13)5-17-8/h3-6,10H,1-2H3,(H,19,21)(H2,17,18,20,22)/t10-/m0/s1
InChIKeyNUYVCYULKBUANS-JTQLQIEISA-N
MW404.15 g/mol
LogP3.49
Rot. Bonds4

About 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide

2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide (PubChem CID 40510260) has the molecular formula C12H14Cl4N4OS and a molecular weight of 404.15 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide
PubChem CID40510260
Molecular FormulaC12H14Cl4N4OS
Molecular Weight404.15 g/mol
Exact Mass401.96
IUPAC Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl4N4OS/c1-6(2)9(21)19-10(12(14,15)16)20-11(22)18-8-4-3-7(13)5-17-8/h3-6,10H,1-2H3,(H,19,21)(H2,17,18,20,22)/t10-/m0/s1
InChIKeyNUYVCYULKBUANS-JTQLQIEISA-N
XLogP3.49
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.49
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'}

Analyze 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide
CID 3480025
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
(2S)-2-amino-N-(5-chloro-2-pyridinyl)propanamide
CID 61146165
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048122
1-(5-chloro-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 12060189
2-amino-N-(5-chloro-2-pyridinyl)-3-methylbutanamide
CID 76892362
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2830080
N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380121
N-(5-chloro-2-pyridinyl)-2-methylsulfonylpropanamide
CID 55756646

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide (CID 40510260) is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide is CC(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is NUYVCYULKBUANS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14Cl4N4OS/c1-6(2)9(21)19-10(12(14,15)16)20-11(22)18-8-4-3-7(13)5-17-8/h3-6,10H,1-2H3,(H,19,21)(H2,17,18,20,22)/t10-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide?
2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 404.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 40510260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).