2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide

C13H15Cl3N4O3S — CID 7024840

IUPAC2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3N4O3S/c1-7(2)10(21)18-11(13(14,15)16)19-12(24)17-8-4-3-5-9(6-8)20(22)23/h3-7,11H,1-2H3,(H,18,21)(H2,17,19,24)
InChIKeyIFWUVYVUKGETIM-UHFFFAOYSA-N
MW413.71 g/mol
LogP3.35
Rot. Bonds5

About 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide

2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 7024840) has the molecular formula C13H15Cl3N4O3S and a molecular weight of 413.71 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
PubChem CID7024840
Molecular FormulaC13H15Cl3N4O3S
Molecular Weight413.71 g/mol
Exact Mass411.99
IUPAC Name2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3N4O3S/c1-7(2)10(21)18-11(13(14,15)16)19-12(24)17-8-4-3-5-9(6-8)20(22)23/h3-7,11H,1-2H3,(H,18,21)(H2,17,19,24)
InChIKeyIFWUVYVUKGETIM-UHFFFAOYSA-N
XLogP3.35
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 3711416
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
CID 19652393
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide (CID 7024840) is 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide is CC(C)C(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is IFWUVYVUKGETIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N4O3S/c1-7(2)10(21)18-11(13(14,15)16)19-12(24)17-8-4-3-5-9(6-8)20(22)23/h3-7,11H,1-2H3,(H,18,21)(H2,17,19,24).
What are the key properties of 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide?
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 413.71 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 7024840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).