3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid

C11H10Cl3N3O3S — CID 134099289

IUPAC3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
SMILESO=CNC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3N3O3S/c12-11(13,14)9(15-5-18)17-10(21)16-7-3-1-2-6(4-7)8(19)20/h1-5,9H,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyPVOXKZSQZUTDDI-UHFFFAOYSA-N
MW370.65 g/mol
LogP2.11
Rot. Bonds5

About 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid

3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid (PubChem CID 134099289) has the molecular formula C11H10Cl3N3O3S and a molecular weight of 370.65 g/mol. Its IUPAC name is 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
PubChem CID134099289
Molecular FormulaC11H10Cl3N3O3S
Molecular Weight370.65 g/mol
Exact Mass368.95
IUPAC Name3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
SMILESO=CNC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3N3O3S/c12-11(13,14)9(15-5-18)17-10(21)16-7-3-1-2-6(4-7)8(19)20/h1-5,9H,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyPVOXKZSQZUTDDI-UHFFFAOYSA-N
XLogP2.11
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide
CID 3281860
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
CID 2252557
N-(2,2,2-trichloro-1-formamidoethyl)benzamide
CID 134108818
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid (CID 134099289) is 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid is O=CNC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid?
The InChIKey is PVOXKZSQZUTDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3O3S/c12-11(13,14)9(15-5-18)17-10(21)16-7-3-1-2-6(4-7)8(19)20/h1-5,9H,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid?
3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid has a molecular weight of 370.65 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 134099289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).