3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide

C14H16N4OS — CID 62684959

IUPAC3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide
SMILESCOc1ccccc1CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C14H16N4OS/c1-18(9-10-5-3-4-6-11(10)19-2)14-12(13(15)20)16-7-8-17-14/h3-8H,9H2,1-2H3,(H2,15,20)
InChIKeyBVIVDTIAMXNHKC-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.76
Rot. Bonds5

About 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide

3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide (PubChem CID 62684959) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide
PubChem CID62684959
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide
SMILESCOc1ccccc1CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C14H16N4OS/c1-18(9-10-5-3-4-6-11(10)19-2)14-12(13(15)20)16-7-8-17-14/h3-8H,9H2,1-2H3,(H2,15,20)
InChIKeyBVIVDTIAMXNHKC-UHFFFAOYSA-N
XLogP1.76
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 61418333
2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
CID 107546787
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
N-[(2-methoxyphenyl)methyl]-N-methylthieno[2,3-c]pyridin-7-amine
CID 119050522
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 62683928
6-chloro-N-[(2-methoxyphenyl)methyl]-N,4,5-trimethylpyridazin-3-amine
CID 63271464
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 133478080
3-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 146380303
N-[(2-methoxyphenyl)methyl]-N,5-dimethylpyrimidin-2-amine
CID 171327101
[5-chloro-6-[(2-methoxyphenyl)methyl-methylamino]-3-pyridinyl]methanol
CID 61417850
3-hydroxy-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 61417620

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide (CID 62684959) is 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide is COc1ccccc1CN(C)c1nccnc1C(N)=S.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide?
The InChIKey is BVIVDTIAMXNHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-18(9-10-5-3-4-6-11(10)19-2)14-12(13(15)20)16-7-8-17-14/h3-8H,9H2,1-2H3,(H2,15,20).
What are the key properties of 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide?
3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide has a molecular weight of 288.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62684959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).