N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide

C11H12BrClN2OS — CID 970739

IUPACN-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCOCC1
InChIInChI=1S/C11H12BrClN2OS/c12-8-1-2-10(9(13)7-8)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyAXBUSZLQPSXDNS-UHFFFAOYSA-N
MW335.65 g/mol
LogP3.13
Rot. Bonds1

About N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide

N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide (PubChem CID 970739) has the molecular formula C11H12BrClN2OS and a molecular weight of 335.65 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide
PubChem CID970739
Molecular FormulaC11H12BrClN2OS
Molecular Weight335.65 g/mol
Exact Mass333.95
IUPAC NameN-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCOCC1
InChIInChI=1S/C11H12BrClN2OS/c12-8-1-2-10(9(13)7-8)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyAXBUSZLQPSXDNS-UHFFFAOYSA-N
XLogP3.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide (CID 970739) is N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide is S=C(Nc1ccc(Br)cc1Cl)N1CCOCC1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide?
The InChIKey is AXBUSZLQPSXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2OS/c12-8-1-2-10(9(13)7-8)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17).
What are the key properties of N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide?
N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide has a molecular weight of 335.65 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 970739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).