5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide

C12H14FN3OS — CID 63293157

IUPAC5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(F)cc2C(N)=S)C1=O
InChIInChI=1S/C12H14FN3OS/c1-15-4-5-16(12(15)17)7-8-2-3-9(13)6-10(8)11(14)18/h2-3,6H,4-5,7H2,1H3,(H2,14,18)
InChIKeyDNZBCLWRBXMOSG-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.33
Rot. Bonds3

About 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide

5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 63293157) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID63293157
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(F)cc2C(N)=S)C1=O
InChIInChI=1S/C12H14FN3OS/c1-15-4-5-16(12(15)17)7-8-2-3-9(13)6-10(8)11(14)18/h2-3,6H,4-5,7H2,1H3,(H2,14,18)
InChIKeyDNZBCLWRBXMOSG-UHFFFAOYSA-N
XLogP1.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 63293154
5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
CID 80580878
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894984
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
CID 114513568
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293058
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63602887
5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 63293158
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63293104
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide (CID 63293157) is 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide is CN1CCN(Cc2ccc(F)cc2C(N)=S)C1=O.
What is the InChIKey of 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is DNZBCLWRBXMOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-15-4-5-16(12(15)17)7-8-2-3-9(13)6-10(8)11(14)18/h2-3,6H,4-5,7H2,1H3,(H2,14,18).
What are the key properties of 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 267.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63293157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).