4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide

C10H11BrClN3OS — CID 103582245

IUPAC4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(c2ncc(Br)cc2Cl)CCO1
InChIInChI=1S/C10H11BrClN3OS/c11-6-3-7(12)10(14-4-6)15-1-2-16-8(5-15)9(13)17/h3-4,8H,1-2,5H2,(H2,13,17)
InChIKeyVIFWAULMBBAHAP-UHFFFAOYSA-N
MW336.64 g/mol
LogP1.99
Rot. Bonds2

About 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide

4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide (PubChem CID 103582245) has the molecular formula C10H11BrClN3OS and a molecular weight of 336.64 g/mol. Its IUPAC name is 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide
PubChem CID103582245
Molecular FormulaC10H11BrClN3OS
Molecular Weight336.64 g/mol
Exact Mass334.95
IUPAC Name4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(c2ncc(Br)cc2Cl)CCO1
InChIInChI=1S/C10H11BrClN3OS/c11-6-3-7(12)10(14-4-6)15-1-2-16-8(5-15)9(13)17/h3-4,8H,1-2,5H2,(H2,13,17)
InChIKeyVIFWAULMBBAHAP-UHFFFAOYSA-N
XLogP1.99
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.64
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide (CID 103582245) is 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide is NC(=S)C1CN(c2ncc(Br)cc2Cl)CCO1.
What is the InChIKey of 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide?
The InChIKey is VIFWAULMBBAHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN3OS/c11-6-3-7(12)10(14-4-6)15-1-2-16-8(5-15)9(13)17/h3-4,8H,1-2,5H2,(H2,13,17).
What are the key properties of 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide?
4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide has a molecular weight of 336.64 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide is sourced from PubChem (CID 103582245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).