4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate

C14H15Cl3N3O3S- — CID 3711416

IUPAC4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
SMILESCC(C)C(=O)NC(NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3N3O3S/c1-7(2)10(21)19-12(14(15,16)17)20-13(24)18-9-5-3-8(4-6-9)11(22)23/h3-7,12H,1-2H3,(H,19,21)(H,22,23)(H2,18,20,24)/p-1
InChIKeyPPTQMIQRBWOHHQ-UHFFFAOYSA-M
MW411.72 g/mol
LogP1.80
Rot. Bonds5

About 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate

4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate (PubChem CID 3711416) has the molecular formula C14H15Cl3N3O3S- and a molecular weight of 411.72 g/mol. Its IUPAC name is 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
PubChem CID3711416
Molecular FormulaC14H15Cl3N3O3S-
Molecular Weight411.72 g/mol
Exact Mass409.99
IUPAC Name4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
SMILESCC(C)C(=O)NC(NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3N3O3S/c1-7(2)10(21)19-12(14(15,16)17)20-13(24)18-9-5-3-8(4-6-9)11(22)23/h3-7,12H,1-2H3,(H,19,21)(H,22,23)(H2,18,20,24)/p-1
InChIKeyPPTQMIQRBWOHHQ-UHFFFAOYSA-M
XLogP1.80
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 51.80
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'}

Analyze 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate 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

4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
CID 7025531
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
CID 2260022
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid
CID 35580485
2-methyl-N-[(1S)-2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]propanamide
CID 40510260
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate?
The IUPAC name of 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate (CID 3711416) is 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate is CC(C)C(=O)NC(NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate?
The InChIKey is PPTQMIQRBWOHHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16Cl3N3O3S/c1-7(2)10(21)19-12(14(15,16)17)20-13(24)18-9-5-3-8(4-6-9)11(22)23/h3-7,12H,1-2H3,(H,19,21)(H,22,23)(H2,18,20,24)/p-1.
What are the key properties of 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate?
4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate has a molecular weight of 411.72 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 3711416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).