1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid

C21H25N3O3S2 — CID 173172115

IUPAC1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
SMILESC/C=N/N(C(=S)N1CCC(C(=O)O)CC1)c1csc(-c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C21H25N3O3S2/c1-4-22-24(21(28)23-9-7-15(8-10-23)20(26)27)17-12-29-19(18(17)25)16-6-5-13(2)14(3)11-16/h4-6,11-12,15,25H,7-10H2,1-3H3,(H,26,27)/b22-4+
InChIKeyKWSLACBNSCLERF-LKNXVUQUSA-N
MW431.58 g/mol
LogP4.63
Rot. Bonds4

About 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid

1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (PubChem CID 173172115) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
PubChem CID173172115
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
SMILESC/C=N/N(C(=S)N1CCC(C(=O)O)CC1)c1csc(-c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C21H25N3O3S2/c1-4-22-24(21(28)23-9-7-15(8-10-23)20(26)27)17-12-29-19(18(17)25)16-6-5-13(2)14(3)11-16/h4-6,11-12,15,25H,7-10H2,1-3H3,(H,26,27)/b22-4+
InChIKeyKWSLACBNSCLERF-LKNXVUQUSA-N
XLogP4.63
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (CID 173172115) is 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is C/C=N/N(C(=S)N1CCC(C(=O)O)CC1)c1csc(-c2ccc(C)c(C)c2)c1O.
What is the InChIKey of 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The InChIKey is KWSLACBNSCLERF-LKNXVUQUSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-4-22-24(21(28)23-9-7-15(8-10-23)20(26)27)17-12-29-19(18(17)25)16-6-5-13(2)14(3)11-16/h4-6,11-12,15,25H,7-10H2,1-3H3,(H,26,27)/b22-4+.
What are the key properties of 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid has a molecular weight of 431.58 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 173172115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).