S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate

C18H22BrN5O2S — CID 23446215

IUPACS-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate
SMILESCOc1nc(C)c(C)nc1NSC(=O)N1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H22BrN5O2S/c1-12-13(2)21-17(26-3)16(20-12)22-27-18(25)24-9-7-23(8-10-24)15-6-4-5-14(19)11-15/h4-6,11H,7-10H2,1-3H3,(H,20,22)
InChIKeyWLQJRPNDQWEUND-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.87
Rot. Bonds4

About S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate

S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate (PubChem CID 23446215) has the molecular formula C18H22BrN5O2S and a molecular weight of 452.38 g/mol. Its IUPAC name is S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate
PubChem CID23446215
Molecular FormulaC18H22BrN5O2S
Molecular Weight452.38 g/mol
Exact Mass451.07
IUPAC NameS-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate
SMILESCOc1nc(C)c(C)nc1NSC(=O)N1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H22BrN5O2S/c1-12-13(2)21-17(26-3)16(20-12)22-27-18(25)24-9-7-23(8-10-24)15-6-4-5-14(19)11-15/h4-6,11H,7-10H2,1-3H3,(H,20,22)
InChIKeyWLQJRPNDQWEUND-UHFFFAOYSA-N
XLogP3.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(3-bromophenyl)-N-(3,6,7-trimethoxyquinoxalin-2-yl)piperazine-1-carboxamide
CID 69241684
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
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
CID 23446298
[4-(3-bromophenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 170459085
N-(3-methoxy-6,7-dimethylquinoxalin-2-yl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 69244859
4-(3-methoxyphenyl)-N-(3,6,7-trimethoxyquinoxalin-2-yl)piperazine-1-carboxamide
CID 69244515
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
4-(3-chlorophenyl)-N-(3-methoxy-7-methylquinoxalin-2-yl)piperazine-1-carboxamide
CID 66918074
4-(3-chlorophenyl)-N-(2-methoxy-6-methyl-5-propan-2-yl-3-pyridinyl)piperazine-1-carboxamide
CID 18663154
prop-2-enyl 4-(3-bromophenyl)piperazine-1-carboxylate
CID 170459088
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 136542143

Frequently Asked Questions

What is the IUPAC name of S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate?
The IUPAC name of S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate (CID 23446215) is S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate.
What is the SMILES notation for S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate?
The canonical SMILES for S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate is COc1nc(C)c(C)nc1NSC(=O)N1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate?
The InChIKey is WLQJRPNDQWEUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2S/c1-12-13(2)21-17(26-3)16(20-12)22-27-18(25)24-9-7-23(8-10-24)15-6-4-5-14(19)11-15/h4-6,11H,7-10H2,1-3H3,(H,20,22).
What are the key properties of S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate?
S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate has a molecular weight of 452.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate is sourced from PubChem (CID 23446215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).