N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide

C14H17BrCl3N3OS — CID 3993030

IUPACN-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17BrCl3N3OS/c1-13(2,3)11(22)20-10(14(16,17)18)21-12(23)19-9-6-4-8(15)5-7-9/h4-7,10H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyVALZACBQGLZNNV-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.59
Rot. Bonds3

About N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide

N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide (PubChem CID 3993030) has the molecular formula C14H17BrCl3N3OS and a molecular weight of 461.64 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
PubChem CID3993030
Molecular FormulaC14H17BrCl3N3OS
Molecular Weight461.64 g/mol
Exact Mass458.93
IUPAC NameN-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17BrCl3N3OS/c1-13(2,3)11(22)20-10(14(16,17)18)21-12(23)19-9-6-4-8(15)5-7-9/h4-7,10H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyVALZACBQGLZNNV-UHFFFAOYSA-N
XLogP4.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.59
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

2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide
CID 3961635
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
CID 35580447
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98182951

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide (CID 3993030) is N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
The InChIKey is VALZACBQGLZNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrCl3N3OS/c1-13(2,3)11(22)20-10(14(16,17)18)21-12(23)19-9-6-4-8(15)5-7-9/h4-7,10H,1-3H3,(H,20,22)(H2,19,21,23).
What are the key properties of N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide has a molecular weight of 461.64 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3993030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).