N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide

C15H22N2OS — CID 19654281

IUPACN-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C15H22N2OS/c1-10-5-11(2)7-14(6-10)16-15(19)17-8-12(3)18-13(4)9-17/h5-7,12-13H,8-9H2,1-4H3,(H,16,19)
InChIKeyGSSGVDMMWFPLRN-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.11
Rot. Bonds1

About N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide

N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 19654281) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID19654281
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C15H22N2OS/c1-10-5-11(2)7-14(6-10)16-15(19)17-8-12(3)18-13(4)9-17/h5-7,12-13H,8-9H2,1-4H3,(H,16,19)
InChIKeyGSSGVDMMWFPLRN-UHFFFAOYSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.11
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-methylphenyl)-1-piperidinecarbothioamide
CID 723471
N-(3,4-dimethylphenyl)-N'-(3-morpholinopropyl)thiourea
CID 2725458
N-phenylmorpholine-4-carbothioamide
CID 668271
N-(2-methylphenyl)morpholine-4-carbothioamide
CID 700015
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
CID 851459
1-(2,5-Dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2731414
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
1-(3-Methylphenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2257807
1-(3,5-Dimethylphenyl)-3-(2-hydroxyethyl)thiourea
CID 2171225
4-Morpholinecarboxamide, N-(2,4-dimethylphenyl)-
CID 2306921
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-phenylthiourea
CID 4417939
N,N-dimethyl-N'-(4-morpholinophenyl)thiourea
CID 2731347

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 19654281) is N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide is Cc1cc(C)cc(NC(=S)N2CC(C)OC(C)C2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is GSSGVDMMWFPLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-5-11(2)7-14(6-10)16-15(19)17-8-12(3)18-13(4)9-17/h5-7,12-13H,8-9H2,1-4H3,(H,16,19).
What are the key properties of N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 19654281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).