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

C13H18N2OS — CID 61430602

IUPAC2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)COCCN1c1ccccc1C(N)=S
InChIInChI=1S/C13H18N2OS/c1-13(2)9-16-8-7-15(13)11-6-4-3-5-10(11)12(14)17/h3-6H,7-9H2,1-2H3,(H2,14,17)
InChIKeyJTAYFDNXACWEJX-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.94
Rot. Bonds2

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

2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 61430602) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide
PubChem CID61430602
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)COCCN1c1ccccc1C(N)=S
InChIInChI=1S/C13H18N2OS/c1-13(2)9-16-8-7-15(13)11-6-4-3-5-10(11)12(14)17/h3-6H,7-9H2,1-2H3,(H2,14,17)
InChIKeyJTAYFDNXACWEJX-UHFFFAOYSA-N
XLogP1.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.94
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 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide (CID 61430602) is 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide is CC1(C)COCCN1c1ccccc1C(N)=S.
What is the InChIKey of 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is JTAYFDNXACWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2)9-16-8-7-15(13)11-6-4-3-5-10(11)12(14)17/h3-6H,7-9H2,1-2H3,(H2,14,17).
What are the key properties of 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide?
2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 61430602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).