N-(2,6-dimethylphenyl)morpholine-4-carbothioamide

C13H18N2OS — CID 2807309

IUPACN-(2,6-dimethylphenyl)morpholine-4-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCOCC1
InChIInChI=1S/C13H18N2OS/c1-10-4-3-5-11(2)12(10)14-13(17)15-6-8-16-9-7-15/h3-5H,6-9H2,1-2H3,(H,14,17)
InChIKeyBNJFULOIYKCZBI-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.33
Rot. Bonds1

About N-(2,6-dimethylphenyl)morpholine-4-carbothioamide

N-(2,6-dimethylphenyl)morpholine-4-carbothioamide (PubChem CID 2807309) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)morpholine-4-carbothioamide
PubChem CID2807309
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(2,6-dimethylphenyl)morpholine-4-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCOCC1
InChIInChI=1S/C13H18N2OS/c1-10-4-3-5-11(2)12(10)14-13(17)15-6-8-16-9-7-15/h3-5H,6-9H2,1-2H3,(H,14,17)
InChIKeyBNJFULOIYKCZBI-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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Related Compounds

1-(2-Hydroxyethyl)-3-(2,4-xylyl)-2-thiourea
CID 1810978
5-Ethyl-1-(2-methylphenyl)-1,3,5-triazinane-2-thione
CID 751652
1-(2,4-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751717
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
N-mesityl-N'-(3-methoxypropyl)thiourea
CID 2725146
1-(2,5-Dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2731414
1-(2-Methylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 4411508
1-(3-Methylphenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2257807
N-(2,4-dimethylphenyl)-4-methylpiperazine-1-carbothioamide
CID 799414

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(2,6-dimethylphenyl)morpholine-4-carbothioamide (CID 2807309) is N-(2,6-dimethylphenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)morpholine-4-carbothioamide is Cc1cccc(C)c1NC(=S)N1CCOCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)morpholine-4-carbothioamide?
The InChIKey is BNJFULOIYKCZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-4-3-5-11(2)12(10)14-13(17)15-6-8-16-9-7-15/h3-5H,6-9H2,1-2H3,(H,14,17).
What are the key properties of N-(2,6-dimethylphenyl)morpholine-4-carbothioamide?
N-(2,6-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-(2,6-dimethylphenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 2807309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).