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

C12H13BrCl3N3OS — CID 2906627

IUPACN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13BrCl3N3OS/c1-2-9(20)18-10(12(14,15)16)19-11(21)17-8-6-4-3-5-7(8)13/h3-6,10H,2H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyYLDDYSKNGPLWTF-UHFFFAOYSA-N
MW433.59 g/mol
LogP3.96
Rot. Bonds4

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

N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide (PubChem CID 2906627) has the molecular formula C12H13BrCl3N3OS and a molecular weight of 433.59 g/mol. Its IUPAC name is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide.

Molecular Properties

Compound NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
PubChem CID2906627
Molecular FormulaC12H13BrCl3N3OS
Molecular Weight433.59 g/mol
Exact Mass430.90
IUPAC NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13BrCl3N3OS/c1-2-9(20)18-10(12(14,15)16)19-11(21)17-8-6-4-3-5-7(8)13/h3-6,10H,2H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyYLDDYSKNGPLWTF-UHFFFAOYSA-N
XLogP3.96
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.96
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]-3,3-dimethylbutanamide
CID 5154313
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
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
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
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
The IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide (CID 2906627) is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide.
What is the SMILES notation for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
The canonical SMILES for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide is CCC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
The InChIKey is YLDDYSKNGPLWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl3N3OS/c1-2-9(20)18-10(12(14,15)16)19-11(21)17-8-6-4-3-5-7(8)13/h3-6,10H,2H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide has a molecular weight of 433.59 g/mol, XLogP of 3.96, 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]propanamide is sourced from PubChem (CID 2906627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).