N-(2,4-dimethylphenyl)morpholine-4-carbothioamide

C13H18N2OS — CID 800516

IUPACN-(2,4-dimethylphenyl)morpholine-4-carbothioamide
SMILESCc1ccc(NC(=S)N2CCOCC2)c(C)c1
InChIInChI=1S/C13H18N2OS/c1-10-3-4-12(11(2)9-10)14-13(17)15-5-7-16-8-6-15/h3-4,9H,5-8H2,1-2H3,(H,14,17)
InChIKeyBTQREOYPEDPNBE-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.33
Rot. Bonds1

About N-(2,4-dimethylphenyl)morpholine-4-carbothioamide

N-(2,4-dimethylphenyl)morpholine-4-carbothioamide (PubChem CID 800516) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)morpholine-4-carbothioamide
PubChem CID800516
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(2,4-dimethylphenyl)morpholine-4-carbothioamide
SMILESCc1ccc(NC(=S)N2CCOCC2)c(C)c1
InChIInChI=1S/C13H18N2OS/c1-10-3-4-12(11(2)9-10)14-13(17)15-5-7-16-8-6-15/h3-4,9H,5-8H2,1-2H3,(H,14,17)
InChIKeyBTQREOYPEDPNBE-UHFFFAOYSA-N
XLogP2.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.33
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-(2,4-dimethylphenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)morpholine-4-carbothioamide (CID 800516) is N-(2,4-dimethylphenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)morpholine-4-carbothioamide is Cc1ccc(NC(=S)N2CCOCC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)morpholine-4-carbothioamide?
The InChIKey is BTQREOYPEDPNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-3-4-12(11(2)9-10)14-13(17)15-5-7-16-8-6-15/h3-4,9H,5-8H2,1-2H3,(H,14,17).
What are the key properties of N-(2,4-dimethylphenyl)morpholine-4-carbothioamide?
N-(2,4-dimethylphenyl)morpholine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 800516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).