S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate

C20H26N4O2S — CID 22939045

IUPACS-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate
SMILESCOc1nc(C)c(C)cc1NSC(=O)N1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C20H26N4O2S/c1-14-5-7-17(8-6-14)23-9-11-24(12-10-23)20(25)27-22-18-13-15(2)16(3)21-19(18)26-4/h5-8,13,22H,9-12H2,1-4H3
InChIKeyZTULOQQDXUWOMG-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.02
Rot. Bonds4

About S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate

S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate (PubChem CID 22939045) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate
PubChem CID22939045
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameS-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate
SMILESCOc1nc(C)c(C)cc1NSC(=O)N1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C20H26N4O2S/c1-14-5-7-17(8-6-14)23-9-11-24(12-10-23)20(25)27-22-18-13-15(2)16(3)21-19(18)26-4/h5-8,13,22H,9-12H2,1-4H3
InChIKeyZTULOQQDXUWOMG-UHFFFAOYSA-N
XLogP4.02
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate
CID 23446274
S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate
CID 19357116
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 18663113
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
CID 23446298
4-(3,5-dichlorophenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 67667638
S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate
CID 23446215
4-(3,5-difluorophenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 18663055
4-(2,3-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 18663052
4-(3,5-dimethylphenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)-1-oxidopiperazin-1-ium-1-carboxamide
CID 142628238
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3-hydroxy-4-methoxyphenyl)piperazine-1-carboxamide
CID 18663099
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-hydroxy-4-methylphenyl)piperazine-1-carboxamide
CID 18663078
4-(3,5-dimethylphenyl)-N-[5-(2-hydroxypropan-2-yl)-2-methoxy-6-methyl-3-pyridinyl]piperazine-1-carboxamide
CID 19357004

Frequently Asked Questions

What is the IUPAC name of S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate?
The IUPAC name of S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate (CID 22939045) is S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate.
What is the SMILES notation for S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate?
The canonical SMILES for S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate is COc1nc(C)c(C)cc1NSC(=O)N1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate?
The InChIKey is ZTULOQQDXUWOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14-5-7-17(8-6-14)23-9-11-24(12-10-23)20(25)27-22-18-13-15(2)16(3)21-19(18)26-4/h5-8,13,22H,9-12H2,1-4H3.
What are the key properties of S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate?
S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate has a molecular weight of 386.52 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate is sourced from PubChem (CID 22939045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).