3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide

C12H13N5OS — CID 62991264

IUPAC3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide
SMILESCOc1ccc(CNc2nccnc2C(N)=S)cn1
InChIInChI=1S/C12H13N5OS/c1-18-9-3-2-8(6-16-9)7-17-12-10(11(13)19)14-4-5-15-12/h2-6H,7H2,1H3,(H2,13,19)(H,15,17)
InChIKeyAVTPZKYUBPMDKQ-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.13
Rot. Bonds5

About 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide

3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide (PubChem CID 62991264) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide
PubChem CID62991264
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide
SMILESCOc1ccc(CNc2nccnc2C(N)=S)cn1
InChIInChI=1S/C12H13N5OS/c1-18-9-3-2-8(6-16-9)7-17-12-10(11(13)19)14-4-5-15-12/h2-6H,7H2,1H3,(H2,13,19)(H,15,17)
InChIKeyAVTPZKYUBPMDKQ-UHFFFAOYSA-N
XLogP1.13
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(6-methoxy-3-pyridinyl)methyl]pyrazin-2-amine
CID 55140355
3-[(4-bromophenyl)methylamino]pyrazine-2-carbothioamide
CID 62685633
N-[(6-methoxy-3-pyridinyl)methyl]pyrazin-2-amine
CID 60710836
2-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-2,5-diamine
CID 62989885
2-N-[(6-methoxy-3-pyridinyl)methyl]-6-methylpyridine-2,3-diamine
CID 81132825
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62292084
4-N-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-1H-imidazole-4,5-diamine
CID 114993686
1-ethyl-3-[(6-methoxy-3-pyridinyl)methylamino]pyrazin-2-one
CID 55140337
4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine
CID 80831883
4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine
CID 114936877
4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936317
N-[(6-methoxy-3-pyridinyl)methyl]pyrimidin-5-amine
CID 107588350

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide (CID 62991264) is 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide is COc1ccc(CNc2nccnc2C(N)=S)cn1.
What is the InChIKey of 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide?
The InChIKey is AVTPZKYUBPMDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-18-9-3-2-8(6-16-9)7-17-12-10(11(13)19)14-4-5-15-12/h2-6H,7H2,1H3,(H2,13,19)(H,15,17).
What are the key properties of 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide?
3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide has a molecular weight of 275.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-3-pyridinyl)methylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62991264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).