N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide

C13H15Cl4N3OS — CID 2830043

IUPACN-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4N3OS/c1-2-5-10(21)19-11(13(15,16)17)20-12(22)18-9-7-4-3-6-8(9)14/h3-4,6-7,11H,2,5H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyQCQQGAQGNJEKHU-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.24
Rot. Bonds5

About N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide

N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide (PubChem CID 2830043) has the molecular formula C13H15Cl4N3OS and a molecular weight of 403.16 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
PubChem CID2830043
Molecular FormulaC13H15Cl4N3OS
Molecular Weight403.16 g/mol
Exact Mass400.97
IUPAC NameN-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4N3OS/c1-2-5-10(21)19-11(13(15,16)17)20-12(22)18-9-7-4-3-6-8(9)14/h3-4,6-7,11H,2,5H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyQCQQGAQGNJEKHU-UHFFFAOYSA-N
XLogP4.24
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.24
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

N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
CID 51056913
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
CID 7024823
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide
CID 3093427
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide (CID 2830043) is N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide is CCCC(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide?
The InChIKey is QCQQGAQGNJEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl4N3OS/c1-2-5-10(21)19-11(13(15,16)17)20-12(22)18-9-7-4-3-6-8(9)14/h3-4,6-7,11H,2,5H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide?
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide has a molecular weight of 403.16 g/mol, XLogP of 4.24, 5 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-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 2830043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).