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

C12H15BrN2OS — CID 2725327

IUPACN-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide
SMILESCc1cc(Br)ccc1NC(=S)N1CCOCC1
InChIInChI=1S/C12H15BrN2OS/c1-9-8-10(13)2-3-11(9)14-12(17)15-4-6-16-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,17)
InChIKeyNFMADILNSMEYRV-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.79
Rot. Bonds1

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

N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide (PubChem CID 2725327) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide
PubChem CID2725327
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide
SMILESCc1cc(Br)ccc1NC(=S)N1CCOCC1
InChIInChI=1S/C12H15BrN2OS/c1-9-8-10(13)2-3-11(9)14-12(17)15-4-6-16-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,17)
InChIKeyNFMADILNSMEYRV-UHFFFAOYSA-N
XLogP2.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.79
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-methylphenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide (CID 2725327) is N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide is Cc1cc(Br)ccc1NC(=S)N1CCOCC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide?
The InChIKey is NFMADILNSMEYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-9-8-10(13)2-3-11(9)14-12(17)15-4-6-16-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,17).
What are the key properties of N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide?
N-(4-bromo-2-methylphenyl)morpholine-4-carbothioamide has a molecular weight of 315.24 g/mol, XLogP of 2.79, 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-methylphenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 2725327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).