S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate

C22H29N3O2S — CID 19357116

IUPACS-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate
SMILESCOc1cc(C)c(C)cc1NSC(=O)N1CCN(c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C22H29N3O2S/c1-15-10-16(2)12-19(11-15)24-6-8-25(9-7-24)22(26)28-23-20-13-17(3)18(4)14-21(20)27-5/h10-14,23H,6-9H2,1-5H3
InChIKeyMBRQSZUQAHGIIS-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.93
Rot. Bonds4

About S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate

S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate (PubChem CID 19357116) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate.

Molecular Properties

Compound NameS-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate
PubChem CID19357116
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameS-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate
SMILESCOc1cc(C)c(C)cc1NSC(=O)N1CCN(c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C22H29N3O2S/c1-15-10-16(2)12-19(11-15)24-6-8-25(9-7-24)22(26)28-23-20-13-17(3)18(4)14-21(20)27-5/h10-14,23H,6-9H2,1-5H3
InChIKeyMBRQSZUQAHGIIS-UHFFFAOYSA-N
XLogP4.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate
CID 22939045
methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate
CID 23446274
N-cyclopropyl-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113075647
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113075589
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
CID 23446298
4-(3,5-dimethylphenyl)-N-ethyl-N-(3-methoxynaphthalen-2-yl)piperazine-1-carboxamide
CID 23446282
methyl 4-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
CID 113076313
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 113075585
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate
CID 23446215
4-(3,5-dimethylphenyl)-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113111741

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate?
The IUPAC name of S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate (CID 19357116) is S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate.
What is the SMILES notation for S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate?
The canonical SMILES for S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate is COc1cc(C)c(C)cc1NSC(=O)N1CCN(c2cc(C)cc(C)c2)CC1.
What is the InChIKey of S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate?
The InChIKey is MBRQSZUQAHGIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-15-10-16(2)12-19(11-15)24-6-8-25(9-7-24)22(26)28-23-20-13-17(3)18(4)14-21(20)27-5/h10-14,23H,6-9H2,1-5H3.
What are the key properties of S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate?
S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate has a molecular weight of 399.56 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate is sourced from PubChem (CID 19357116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).