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

C15H20BrN3OS — CID 114903338

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NCC1CN2CCCC2CO1
InChIInChI=1S/C15H20BrN3OS/c16-10-3-4-13(15(17)21)14(6-10)18-7-12-8-19-5-1-2-11(19)9-20-12/h3-4,6,11-12,18H,1-2,5,7-9H2,(H2,17,21)
InChIKeyLSPHYAOTDWNHON-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.36
Rot. Bonds4

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide (PubChem CID 114903338) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide
PubChem CID114903338
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NCC1CN2CCCC2CO1
InChIInChI=1S/C15H20BrN3OS/c16-10-3-4-13(15(17)21)14(6-10)18-7-12-8-19-5-1-2-11(19)9-20-12/h3-4,6,11-12,18H,1-2,5,7-9H2,(H2,17,21)
InChIKeyLSPHYAOTDWNHON-UHFFFAOYSA-N
XLogP2.36
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide (CID 114903338) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide is NC(=S)c1ccc(Br)cc1NCC1CN2CCCC2CO1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide?
The InChIKey is LSPHYAOTDWNHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c16-10-3-4-13(15(17)21)14(6-10)18-7-12-8-19-5-1-2-11(19)9-20-12/h3-4,6,11-12,18H,1-2,5,7-9H2,(H2,17,21).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide has a molecular weight of 370.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide is sourced from PubChem (CID 114903338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).