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

C15H17Cl3N3O3S- — CID 2260022

IUPAC3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
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)/p-1
InChIKeyBUJBMVXANKABRS-UHFFFAOYSA-M
MW425.75 g/mol
LogP2.20
Rot. Bonds6

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

3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate (PubChem CID 2260022) has the molecular formula C15H17Cl3N3O3S- and a molecular weight of 425.75 g/mol. Its IUPAC name is 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Name3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
PubChem CID2260022
Molecular FormulaC15H17Cl3N3O3S-
Molecular Weight425.75 g/mol
Exact Mass424.01
IUPAC Name3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
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)/p-1
InChIKeyBUJBMVXANKABRS-UHFFFAOYSA-M
XLogP2.20
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
CID 2252557
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
CID 7025531
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 3711416
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate?
The IUPAC name of 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate (CID 2260022) is 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate 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]benzoate?
The InChIKey is BUJBMVXANKABRS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate?
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate has a molecular weight of 425.75 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 2260022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).