4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid

C15H19Cl3N4O3S — CID 35580485

IUPAC4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19Cl3N4O3S/c1-3-22(4-2)14(25)21-12(15(16,17)18)20-13(26)19-10-7-5-9(6-8-10)11(23)24/h5-8,12H,3-4H2,1-2H3,(H,21,25)(H,23,24)(H2,19,20,26)/t12-/m0/s1
InChIKeyYQFIFGUMFINRLM-LBPRGKRZSA-N
MW441.77 g/mol
LogP3.42
Rot. Bonds6

About 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid

4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 35580485) has the molecular formula C15H19Cl3N4O3S and a molecular weight of 441.77 g/mol. Its IUPAC name is 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID35580485
Molecular FormulaC15H19Cl3N4O3S
Molecular Weight441.77 g/mol
Exact Mass440.02
IUPAC Name4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19Cl3N4O3S/c1-3-22(4-2)14(25)21-12(15(16,17)18)20-13(26)19-10-7-5-9(6-8-10)11(23)24/h5-8,12H,3-4H2,1-2H3,(H,21,25)(H,23,24)(H2,19,20,26)/t12-/m0/s1
InChIKeyYQFIFGUMFINRLM-LBPRGKRZSA-N
XLogP3.42
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.77
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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
3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
CID 35580447
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
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
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 3711416

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid (CID 35580485) is 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid is CCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is YQFIFGUMFINRLM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19Cl3N4O3S/c1-3-22(4-2)14(25)21-12(15(16,17)18)20-13(26)19-10-7-5-9(6-8-10)11(23)24/h5-8,12H,3-4H2,1-2H3,(H,21,25)(H,23,24)(H2,19,20,26)/t12-/m0/s1.
What are the key properties of 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid?
4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 441.77 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 35580485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).