5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide

C14H20N4OS — CID 115488702

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCC2CN3CCCC3CO2)cn1
InChIInChI=1S/C14H20N4OS/c15-14(20)13-4-3-10(6-17-13)16-7-12-8-18-5-1-2-11(18)9-19-12/h3-4,6,11-12,16H,1-2,5,7-9H2,(H2,15,20)
InChIKeyWESUNWSRAPHSJS-UHFFFAOYSA-N
MW292.41 g/mol
LogP0.99
Rot. Bonds4

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide (PubChem CID 115488702) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide
PubChem CID115488702
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCC2CN3CCCC3CO2)cn1
InChIInChI=1S/C14H20N4OS/c15-14(20)13-4-3-10(6-17-13)16-7-12-8-18-5-1-2-11(18)9-19-12/h3-4,6,11-12,16H,1-2,5,7-9H2,(H2,15,20)
InChIKeyWESUNWSRAPHSJS-UHFFFAOYSA-N
XLogP0.99
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 50.99
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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547692
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-nitropyridin-3-amine
CID 78992980
5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide
CID 113320878
3-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzene-1,3-diamine
CID 79081974
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide
CID 114903338
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine
CID 113367382
4-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyrimidine-4,5-diamine
CID 79916509
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromopyrimidin-2-amine
CID 78953515
5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide
CID 115488292
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,5-dichloropyridin-2-amine
CID 79072221
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine
CID 79633146
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-aminopyridazine-3-carboxamide
CID 79072183

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide (CID 115488702) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide is NC(=S)c1ccc(NCC2CN3CCCC3CO2)cn1.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide?
The InChIKey is WESUNWSRAPHSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c15-14(20)13-4-3-10(6-17-13)16-7-12-8-18-5-1-2-11(18)9-19-12/h3-4,6,11-12,16H,1-2,5,7-9H2,(H2,15,20).
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 115488702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).