3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea

C14H18BrCl3N4OS — CID 35580447

IUPAC3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18BrCl3N4OS/c1-3-22(4-2)13(23)21-11(14(16,17)18)20-12(24)19-10-7-5-9(15)6-8-10/h5-8,11H,3-4H2,1-2H3,(H,21,23)(H2,19,20,24)/t11-/m0/s1
InChIKeyQFECGTLWIBADAB-NSHDSACASA-N
MW476.66 g/mol
LogP4.48
Rot. Bonds5

About 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea

3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea (PubChem CID 35580447) has the molecular formula C14H18BrCl3N4OS and a molecular weight of 476.66 g/mol. Its IUPAC name is 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
PubChem CID35580447
Molecular FormulaC14H18BrCl3N4OS
Molecular Weight476.66 g/mol
Exact Mass473.95
IUPAC Name3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18BrCl3N4OS/c1-3-22(4-2)13(23)21-11(14(16,17)18)20-12(24)19-10-7-5-9(15)6-8-10/h5-8,11H,3-4H2,1-2H3,(H,21,23)(H2,19,20,24)/t11-/m0/s1
InChIKeyQFECGTLWIBADAB-NSHDSACASA-N
XLogP4.48
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.48
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-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
CID 35580352
4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid
CID 35580485
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 3993030
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea
CID 35580385
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea?
The IUPAC name of 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea (CID 35580447) is 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea.
What is the SMILES notation for 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea?
The canonical SMILES for 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea?
The InChIKey is QFECGTLWIBADAB-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrCl3N4OS/c1-3-22(4-2)13(23)21-11(14(16,17)18)20-12(24)19-10-7-5-9(15)6-8-10/h5-8,11H,3-4H2,1-2H3,(H,21,23)(H2,19,20,24)/t11-/m0/s1.
What are the key properties of 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea?
3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea has a molecular weight of 476.66 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea is sourced from PubChem (CID 35580447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).