N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide

C12H12Cl5N3OS — CID 2906050

IUPACN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl5N3OS/c1-2-9(21)19-10(12(15,16)17)20-11(22)18-6-3-4-7(13)8(14)5-6/h3-5,10H,2H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyJITBQBLDKOYQNS-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.50
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide

N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 2906050) has the molecular formula C12H12Cl5N3OS and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
PubChem CID2906050
Molecular FormulaC12H12Cl5N3OS
Molecular Weight423.58 g/mol
Exact Mass420.91
IUPAC NameN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl5N3OS/c1-2-9(21)19-10(12(15,16)17)20-11(22)18-6-3-4-7(13)8(14)5-6/h3-5,10H,2H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyJITBQBLDKOYQNS-UHFFFAOYSA-N
XLogP4.50
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3958463
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 98132158
[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate
CID 3726397

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide (CID 2906050) is N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide is CCC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is JITBQBLDKOYQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl5N3OS/c1-2-9(21)19-10(12(15,16)17)20-11(22)18-6-3-4-7(13)8(14)5-6/h3-5,10H,2H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide?
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 423.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 2906050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).