5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide

C12H19N5OS — CID 66056057

IUPAC5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide
SMILESCN(C)CC1CC(O)CN1c1cnc(C(N)=S)cn1
InChIInChI=1S/C12H19N5OS/c1-16(2)6-8-3-9(18)7-17(8)11-5-14-10(4-15-11)12(13)19/h4-5,8-9,18H,3,6-7H2,1-2H3,(H2,13,19)
InChIKeyIHPNQWPLCJQRNM-UHFFFAOYSA-N
MW281.39 g/mol
LogP-0.39
Rot. Bonds4

About 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide

5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide (PubChem CID 66056057) has the molecular formula C12H19N5OS and a molecular weight of 281.39 g/mol. Its IUPAC name is 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide
PubChem CID66056057
Molecular FormulaC12H19N5OS
Molecular Weight281.39 g/mol
Exact Mass281.13
IUPAC Name5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide
SMILESCN(C)CC1CC(O)CN1c1cnc(C(N)=S)cn1
InChIInChI=1S/C12H19N5OS/c1-16(2)6-8-3-9(18)7-17(8)11-5-14-10(4-15-11)12(13)19/h4-5,8-9,18H,3,6-7H2,1-2H3,(H2,13,19)
InChIKeyIHPNQWPLCJQRNM-UHFFFAOYSA-N
XLogP-0.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 5-0.39
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

1-(5-chloro-2-pyridinyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051832
1-[5-chloro-4-(hydroxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 114920436
1-(2-aminopyrimidin-4-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 80856576
6-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 66057235
1-(6-amino-2-methylpyrimidin-4-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 80856423
1-(3-amino-5-bromo-4-pyridinyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 103518270
5-[(dimethylamino)methyl]-1-(1-methylimidazol-2-yl)pyrrolidin-3-ol
CID 66054145
5-[(dimethylamino)methyl]-1-(6-methoxy-2-pyridinyl)pyrrolidin-3-ol
CID 66052604
5-[(dimethylamino)methyl]-1-(2-ethyl-6-hydrazinylpyrimidin-4-yl)pyrrolidin-3-ol
CID 80937089
5-[(dimethylamino)methyl]-1-[6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856273
5-[(dimethylamino)methyl]-1-[2-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80855641
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 77111637

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide?
The IUPAC name of 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide (CID 66056057) is 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide.
What is the SMILES notation for 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide?
The canonical SMILES for 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide is CN(C)CC1CC(O)CN1c1cnc(C(N)=S)cn1.
What is the InChIKey of 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide?
The InChIKey is IHPNQWPLCJQRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-16(2)6-8-3-9(18)7-17(8)11-5-14-10(4-15-11)12(13)19/h4-5,8-9,18H,3,6-7H2,1-2H3,(H2,13,19).
What are the key properties of 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide?
5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide has a molecular weight of 281.39 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrazine-2-carbothioamide is sourced from PubChem (CID 66056057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).