2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide

C13H17FN2OS — CID 114012047

IUPAC2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2ccc(F)c(C(N)=S)c2)CCO1
InChIInChI=1S/C13H17FN2OS/c1-9-7-16(4-5-17-9)8-10-2-3-12(14)11(6-10)13(15)18/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyPNMIAQRMKYMKQM-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.68
Rot. Bonds3

About 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide (PubChem CID 114012047) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
PubChem CID114012047
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2ccc(F)c(C(N)=S)c2)CCO1
InChIInChI=1S/C13H17FN2OS/c1-9-7-16(4-5-17-9)8-10-2-3-12(14)11(6-10)13(15)18/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyPNMIAQRMKYMKQM-UHFFFAOYSA-N
XLogP1.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.68
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-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107879237
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879469
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
CID 107879493
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
N'-hydroxy-2-methoxy-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 106789290
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide (CID 114012047) is 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide is CC1CN(Cc2ccc(F)c(C(N)=S)c2)CCO1.
What is the InChIKey of 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
The InChIKey is PNMIAQRMKYMKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-9-7-16(4-5-17-9)8-10-2-3-12(14)11(6-10)13(15)18/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,18).
What are the key properties of 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 114012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).