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

C13H16F2N2S2 — CID 107935283

IUPAC4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)c(F)c2F)CCS1
InChIInChI=1S/C13H16F2N2S2/c1-13(2)7-17(5-6-19-13)9-4-3-8(12(16)18)10(14)11(9)15/h3-4H,5-7H2,1-2H3,(H2,16,18)
InChIKeyMPHDBIQUNVRTAK-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.93
Rot. Bonds2

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

4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide (PubChem CID 107935283) has the molecular formula C13H16F2N2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide
PubChem CID107935283
Molecular FormulaC13H16F2N2S2
Molecular Weight302.42 g/mol
Exact Mass302.07
IUPAC Name4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)c(F)c2F)CCS1
InChIInChI=1S/C13H16F2N2S2/c1-13(2)7-17(5-6-19-13)9-4-3-8(12(16)18)10(14)11(9)15/h3-4H,5-7H2,1-2H3,(H2,16,18)
InChIKeyMPHDBIQUNVRTAK-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.93
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-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide
CID 107108612
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536062
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 107934573
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935234
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
CID 107455172
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 107934932
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide (CID 107935283) is 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide is CC1(C)CN(c2ccc(C(N)=S)c(F)c2F)CCS1.
What is the InChIKey of 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide?
The InChIKey is MPHDBIQUNVRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S2/c1-13(2)7-17(5-6-19-13)9-4-3-8(12(16)18)10(14)11(9)15/h3-4H,5-7H2,1-2H3,(H2,16,18).
What are the key properties of 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide?
4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107935283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).