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

C14H20N2S2 — CID 107108612

IUPAC2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCSC(C)(C)C1
InChIInChI=1S/C14H20N2S2/c1-10-5-4-6-11(13(15)17)12(10)16-7-8-18-14(2,3)9-16/h4-6H,7-9H2,1-3H3,(H2,15,17)
InChIKeyKEQYVQIUCROKRC-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.96
Rot. Bonds2

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

2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide (PubChem CID 107108612) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide
PubChem CID107108612
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC Name2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCSC(C)(C)C1
InChIInChI=1S/C14H20N2S2/c1-10-5-4-6-11(13(15)17)12(10)16-7-8-18-14(2,3)9-16/h4-6H,7-9H2,1-3H3,(H2,15,17)
InChIKeyKEQYVQIUCROKRC-UHFFFAOYSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
CID 107108425
2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide
CID 107108256
4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide
CID 107935283
3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 107107732
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
CID 107455172
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 107108390
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 114883354
2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide
CID 114086677
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide
CID 107108357
methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 107108447

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide (CID 107108612) is 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N1CCSC(C)(C)C1.
What is the InChIKey of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide?
The InChIKey is KEQYVQIUCROKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c1-10-5-4-6-11(13(15)17)12(10)16-7-8-18-14(2,3)9-16/h4-6H,7-9H2,1-3H3,(H2,15,17).
What are the key properties of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide?
2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide has a molecular weight of 280.46 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).