3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide

C11H17N3O3S — CID 103402515

IUPAC3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide
SMILESCOCCOCCCOc1nccnc1C(N)=S
InChIInChI=1S/C11H17N3O3S/c1-15-7-8-16-5-2-6-17-11-9(10(12)18)13-3-4-14-11/h3-4H,2,5-8H2,1H3,(H2,12,18)
InChIKeyBBCMXMCGUKQKPA-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.54
Rot. Bonds9

About 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide

3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide (PubChem CID 103402515) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide
PubChem CID103402515
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide
SMILESCOCCOCCCOc1nccnc1C(N)=S
InChIInChI=1S/C11H17N3O3S/c1-15-7-8-16-5-2-6-17-11-9(10(12)18)13-3-4-14-11/h3-4H,2,5-8H2,1H3,(H2,12,18)
InChIKeyBBCMXMCGUKQKPA-UHFFFAOYSA-N
XLogP0.54
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carboximidamide
CID 136816582
2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
CID 103177659
3-propoxypyrazine-2-carbothioamide
CID 62683968
3-[2-[di(propan-2-yl)amino]ethoxy]pyrazine-2-carbothioamide
CID 115505522
methyl 3-(2-methoxyethoxy)pyrazine-2-carboxylate
CID 141103984
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
3-(3-methoxypropoxy)pyridazine-4-carbothioamide
CID 80512547
4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402599
5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide
CID 103177661
3-[bis(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62684960
4-(2-methoxyethoxy)butanethioamide
CID 24699894
N-[[2-[3-(2-methoxyethoxy)propoxy]-3-pyridinyl]methyl]ethanamine
CID 103405698

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide?
The IUPAC name of 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide (CID 103402515) is 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide is COCCOCCCOc1nccnc1C(N)=S.
What is the InChIKey of 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide?
The InChIKey is BBCMXMCGUKQKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-15-7-8-16-5-2-6-17-11-9(10(12)18)13-3-4-14-11/h3-4H,2,5-8H2,1H3,(H2,12,18).
What are the key properties of 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide?
3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide has a molecular weight of 271.34 g/mol, XLogP of 0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide is sourced from PubChem (CID 103402515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).