N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide

C13H13BrN4O2S2 — CID 46192984

IUPACN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide
SMILESO=C(NC(=S)Nc1nc2cc(Br)ccc2s1)N1CCOCC1
InChIInChI=1S/C13H13BrN4O2S2/c14-8-1-2-10-9(7-8)15-12(22-10)16-11(21)17-13(19)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H2,15,16,17,19,21)
InChIKeyWRMSQIGFYJZDFX-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.80
Rot. Bonds1

About N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide

N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide (PubChem CID 46192984) has the molecular formula C13H13BrN4O2S2 and a molecular weight of 401.31 g/mol. Its IUPAC name is N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide
PubChem CID46192984
Molecular FormulaC13H13BrN4O2S2
Molecular Weight401.31 g/mol
Exact Mass399.97
IUPAC NameN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide
SMILESO=C(NC(=S)Nc1nc2cc(Br)ccc2s1)N1CCOCC1
InChIInChI=1S/C13H13BrN4O2S2/c14-8-1-2-10-9(7-8)15-12(22-10)16-11(21)17-13(19)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H2,15,16,17,19,21)
InChIKeyWRMSQIGFYJZDFX-UHFFFAOYSA-N
XLogP2.80
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide?
The IUPAC name of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide (CID 46192984) is N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide is O=C(NC(=S)Nc1nc2cc(Br)ccc2s1)N1CCOCC1.
What is the InChIKey of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide?
The InChIKey is WRMSQIGFYJZDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S2/c14-8-1-2-10-9(7-8)15-12(22-10)16-11(21)17-13(19)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H2,15,16,17,19,21).
What are the key properties of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide?
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide has a molecular weight of 401.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide is sourced from PubChem (CID 46192984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).