4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide

C14H20N2OS — CID 54934203

IUPAC4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N1CCOC(C)(C)C1
InChIInChI=1S/C14H20N2OS/c1-10-8-11(13(15)18)4-5-12(10)16-6-7-17-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3,(H2,15,18)
InChIKeyGQADORGSDDWTGF-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.24
Rot. Bonds2

About 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide

4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide (PubChem CID 54934203) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide
PubChem CID54934203
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N1CCOC(C)(C)C1
InChIInChI=1S/C14H20N2OS/c1-10-8-11(13(15)18)4-5-12(10)16-6-7-17-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3,(H2,15,18)
InChIKeyGQADORGSDDWTGF-UHFFFAOYSA-N
XLogP2.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide (CID 54934203) is 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1N1CCOC(C)(C)C1.
What is the InChIKey of 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide?
The InChIKey is GQADORGSDDWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-8-11(13(15)18)4-5-12(10)16-6-7-17-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3,(H2,15,18).
What are the key properties of 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide?
4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 54934203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).