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

C13H16Cl2N2OS — CID 2956113

IUPACN-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2Cl)CC(C)O1
InChIInChI=1S/C13H16Cl2N2OS/c1-8-6-17(7-9(2)18-8)13(19)16-11-5-3-4-10(14)12(11)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)
InChIKeyLCEPJUAKQLLHMW-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.80
Rot. Bonds1

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

N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 2956113) has the molecular formula C13H16Cl2N2OS and a molecular weight of 319.26 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID2956113
Molecular FormulaC13H16Cl2N2OS
Molecular Weight319.26 g/mol
Exact Mass318.04
IUPAC NameN-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2Cl)CC(C)O1
InChIInChI=1S/C13H16Cl2N2OS/c1-8-6-17(7-9(2)18-8)13(19)16-11-5-3-4-10(14)12(11)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)
InChIKeyLCEPJUAKQLLHMW-UHFFFAOYSA-N
XLogP3.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)morpholine-4-carboxamide
CID 3863406
N-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
1-(3-Chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 1592843
N-(3-chlorophenyl)morpholine-4-carbothioamide
CID 876893
N-(3,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 878979
1-(3,4-Dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 1760514
N-(3,4-dichlorophenyl)-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2896483
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 773296
N-(2,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 880381
1-(2-Chlorophenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
CID 883252
N-(2-chlorophenyl)morpholine-4-carbothioamide
CID 883416
N-(3-chloro-4-fluorophenyl)-4-morpholinecarbothioamide
CID 971248

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 2956113) is N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is CC1CN(C(=S)Nc2cccc(Cl)c2Cl)CC(C)O1.
What is the InChIKey of N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is LCEPJUAKQLLHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS/c1-8-6-17(7-9(2)18-8)13(19)16-11-5-3-4-10(14)12(11)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19).
What are the key properties of N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 319.26 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 2956113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).