3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid

C15H18Cl3N3O3S — CID 2260023

IUPAC3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCC(C)CC(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3N3O3S/c1-8(2)6-11(22)20-13(15(16,17)18)21-14(25)19-10-5-3-4-9(7-10)12(23)24/h3-5,7-8,13H,6H2,1-2H3,(H,20,22)(H,23,24)(H2,19,21,25)
InChIKeyBUJBMVXANKABRS-UHFFFAOYSA-N
MW426.75 g/mol
LogP3.53
Rot. Bonds6

About 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid

3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 2260023) has the molecular formula C15H18Cl3N3O3S and a molecular weight of 426.75 g/mol. Its IUPAC name is 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID2260023
Molecular FormulaC15H18Cl3N3O3S
Molecular Weight426.75 g/mol
Exact Mass425.01
IUPAC Name3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCC(C)CC(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3N3O3S/c1-8(2)6-11(22)20-13(15(16,17)18)21-14(25)19-10-5-3-4-9(7-10)12(23)24/h3-5,7-8,13H,6H2,1-2H3,(H,20,22)(H,23,24)(H2,19,21,25)
InChIKeyBUJBMVXANKABRS-UHFFFAOYSA-N
XLogP3.53
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.75
LogP ≤ 53.53
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'}

Analyze 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
CID 2260022
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
CID 134099289
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid (CID 2260023) is 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid is CC(C)CC(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is BUJBMVXANKABRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3N3O3S/c1-8(2)6-11(22)20-13(15(16,17)18)21-14(25)19-10-5-3-4-9(7-10)12(23)24/h3-5,7-8,13H,6H2,1-2H3,(H,20,22)(H,23,24)(H2,19,21,25).
What are the key properties of 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid?
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 426.75 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 2260023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).