N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide

C15H19BrCl3N3OS — CID 5154313

IUPACN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19BrCl3N3OS/c1-14(2,3)8-11(23)21-12(15(17,18)19)22-13(24)20-10-7-5-4-6-9(10)16/h4-7,12H,8H2,1-3H3,(H,21,23)(H2,20,22,24)
InChIKeyLGZPSGRGDXPYMS-UHFFFAOYSA-N
MW475.67 g/mol
LogP4.98
Rot. Bonds4

About N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide

N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide (PubChem CID 5154313) has the molecular formula C15H19BrCl3N3OS and a molecular weight of 475.67 g/mol. Its IUPAC name is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
PubChem CID5154313
Molecular FormulaC15H19BrCl3N3OS
Molecular Weight475.67 g/mol
Exact Mass472.95
IUPAC NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19BrCl3N3OS/c1-14(2,3)8-11(23)21-12(15(17,18)19)22-13(24)20-10-7-5-4-6-9(10)16/h4-7,12H,8H2,1-3H3,(H,21,23)(H2,20,22,24)
InChIKeyLGZPSGRGDXPYMS-UHFFFAOYSA-N
XLogP4.98
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 54.98
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-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2282704
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98182940
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4510863
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2252597
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide (CID 5154313) is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide?
The InChIKey is LGZPSGRGDXPYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrCl3N3OS/c1-14(2,3)8-11(23)21-12(15(17,18)19)22-13(24)20-10-7-5-4-6-9(10)16/h4-7,12H,8H2,1-3H3,(H,21,23)(H2,20,22,24).
What are the key properties of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide?
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide has a molecular weight of 475.67 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 5154313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).