N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide

C12H15Cl3N4O3S2 — CID 2145598

IUPACN-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCCC(=O)N[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4O3S2/c1-2-9(20)18-10(12(13,14)15)19-11(23)17-7-3-5-8(6-4-7)24(16,21)22/h3-6,10H,2H2,1H3,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t10-/m0/s1
InChIKeyFHQZNPSCHRBBFD-JTQLQIEISA-N
MW433.77 g/mol
LogP1.84
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide

N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 2145598) has the molecular formula C12H15Cl3N4O3S2 and a molecular weight of 433.77 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
PubChem CID2145598
Molecular FormulaC12H15Cl3N4O3S2
Molecular Weight433.77 g/mol
Exact Mass431.97
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCCC(=O)N[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4O3S2/c1-2-9(20)18-10(12(13,14)15)19-11(23)17-7-3-5-8(6-4-7)24(16,21)22/h3-6,10H,2H2,1H3,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t10-/m0/s1
InChIKeyFHQZNPSCHRBBFD-JTQLQIEISA-N
XLogP1.84
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 51.84
H-Bond Donors ≤ 54
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
CID 7037232
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 10436344
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
CID 5101129
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide (CID 2145598) is N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide is CCC(=O)N[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is FHQZNPSCHRBBFD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15Cl3N4O3S2/c1-2-9(20)18-10(12(13,14)15)19-11(23)17-7-3-5-8(6-4-7)24(16,21)22/h3-6,10H,2H2,1H3,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 433.77 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 2145598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).