methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate

C22H27N3O3S2 — CID 87655212

IUPACmethyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate
SMILESCC=NN(C(=S)N1CCC(C(=O)OC)CC1)c1csc(-c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C22H27N3O3S2/c1-5-23-25(22(29)24-10-8-16(9-11-24)21(27)28-4)18-13-30-20(19(18)26)17-7-6-14(2)15(3)12-17/h5-7,12-13,16,26H,8-11H2,1-4H3
InChIKeyKFJINRNQYRUYFG-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.72
Rot. Bonds4

About methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate

methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate (PubChem CID 87655212) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate
PubChem CID87655212
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Namemethyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate
SMILESCC=NN(C(=S)N1CCC(C(=O)OC)CC1)c1csc(-c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C22H27N3O3S2/c1-5-23-25(22(29)24-10-8-16(9-11-24)21(27)28-4)18-13-30-20(19(18)26)17-7-6-14(2)15(3)12-17/h5-7,12-13,16,26H,8-11H2,1-4H3
InChIKeyKFJINRNQYRUYFG-UHFFFAOYSA-N
XLogP4.72
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate 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

1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-[(E)-ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
CID 173172115
methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate
CID 88864056
2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide
CID 66641359
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
CID 100539386
[[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate
CID 87802556
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
1-acetyl-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 17453393
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254173
2-chloro-4-[3-[1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid;2-chloro-4-[3-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid;2-chloro-4-[3-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid;methyl 1-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanethioyl]piperidine-4-carboxylate;methyl 1-[2-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]ethanethioyl]piperidine-4-carboxylate
CID 157318941
methyl 4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carboxylate
CID 14204751

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate (CID 87655212) is methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate is CC=NN(C(=S)N1CCC(C(=O)OC)CC1)c1csc(-c2ccc(C)c(C)c2)c1O.
What is the InChIKey of methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is KFJINRNQYRUYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-5-23-25(22(29)24-10-8-16(9-11-24)21(27)28-4)18-13-30-20(19(18)26)17-7-6-14(2)15(3)12-17/h5-7,12-13,16,26H,8-11H2,1-4H3.
What are the key properties of methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate?
methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-(3,4-dimethylphenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 87655212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).