N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

C13H17ClN2OS — CID 2928527

IUPACN-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2)CC(C)O1
InChIInChI=1S/C13H17ClN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)
InChIKeyXQDFJJLQTFQVOL-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.15
Rot. Bonds1

About N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 2928527) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID2928527
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2)CC(C)O1
InChIInChI=1S/C13H17ClN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)
InChIKeyXQDFJJLQTFQVOL-UHFFFAOYSA-N
XLogP3.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.15
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-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 2928527) is N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is CC1CN(C(=S)Nc2cccc(Cl)c2)CC(C)O1.
What is the InChIKey of N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is XQDFJJLQTFQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,18).
What are the key properties of N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 284.81 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 2928527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).