3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide

C11H18N4OS — CID 62684968

IUPAC3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide
SMILESCC(C)N(CCCO)c1nccnc1C(N)=S
InChIInChI=1S/C11H18N4OS/c1-8(2)15(6-3-7-16)11-9(10(12)17)13-4-5-14-11/h4-5,8,16H,3,6-7H2,1-2H3,(H2,12,17)
InChIKeyITHBKUAOCNROTM-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.71
Rot. Bonds6

About 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide

3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide (PubChem CID 62684968) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide
PubChem CID62684968
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide
SMILESCC(C)N(CCCO)c1nccnc1C(N)=S
InChIInChI=1S/C11H18N4OS/c1-8(2)15(6-3-7-16)11-9(10(12)17)13-4-5-14-11/h4-5,8,16H,3,6-7H2,1-2H3,(H2,12,17)
InChIKeyITHBKUAOCNROTM-UHFFFAOYSA-N
XLogP0.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(propan-2-yl)amino]pyrazine-2-carboximidamide
CID 62684546
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
CID 62683273
3-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrazine-2-carbothioamide
CID 62684451
3-[butan-2-yl(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62685655
2-[(3-aminopyrazin-2-yl)-propan-2-ylamino]ethanol
CID 102986225
3-[[3-[(1S)-1-hydroxyethyl]-2-pyridinyl]-propan-2-ylamino]propan-1-ol
CID 114055963
3-(dipropylamino)pyrazine-2-carbothioamide
CID 62685111
3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596982
3-[(6-amino-5-methylpyrimidin-4-yl)-propan-2-ylamino]propan-1-ol
CID 80811427
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
1-[3-hydroxypropyl(propan-2-yl)amino]isoquinolin-7-ol
CID 106541399
3-[methyl(pentyl)amino]pyrazine-2-carbothioamide
CID 62683933

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide (CID 62684968) is 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide is CC(C)N(CCCO)c1nccnc1C(N)=S.
What is the InChIKey of 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide?
The InChIKey is ITHBKUAOCNROTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8(2)15(6-3-7-16)11-9(10(12)17)13-4-5-14-11/h4-5,8,16H,3,6-7H2,1-2H3,(H2,12,17).
What are the key properties of 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide?
3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide has a molecular weight of 254.36 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62684968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).