4-fluoro-N,3-dimethylbenzenecarbothioamide

C9H10FNS — CID 116827662

IUPAC4-fluoro-N,3-dimethylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(F)c(C)c1
InChIInChI=1S/C9H10FNS/c1-6-5-7(9(12)11-2)3-4-8(6)10/h3-5H,1-2H3,(H,11,12)
InChIKeyKUJOVRQMEPNZLG-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.03
Rot. Bonds1

About 4-fluoro-N,3-dimethylbenzenecarbothioamide

4-fluoro-N,3-dimethylbenzenecarbothioamide (PubChem CID 116827662) has the molecular formula C9H10FNS and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-fluoro-N,3-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-N,3-dimethylbenzenecarbothioamide
PubChem CID116827662
Molecular FormulaC9H10FNS
Molecular Weight183.25 g/mol
Exact Mass183.05
IUPAC Name4-fluoro-N,3-dimethylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(F)c(C)c1
InChIInChI=1S/C9H10FNS/c1-6-5-7(9(12)11-2)3-4-8(6)10/h3-5H,1-2H3,(H,11,12)
InChIKeyKUJOVRQMEPNZLG-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methylphenyl)-N-methyl-2-oxoacetamide
CID 82112119
(2,5-difluorophenyl)-(4-fluoro-3-methylphenyl)methanone
CID 62802416
1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
CID 63210073
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
4-bromo-N-methylbenzenecarbothioamide
CID 71424085
(4-fluoro-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 82081761
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
3,4-difluorobenzenecarbothiohydrazide
CID 91618835
N-ethyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 82113156
2-hydroxyethyl 4-fluoro-3-methylbenzoate
CID 116862866

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,3-dimethylbenzenecarbothioamide?
The IUPAC name of 4-fluoro-N,3-dimethylbenzenecarbothioamide (CID 116827662) is 4-fluoro-N,3-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-fluoro-N,3-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-fluoro-N,3-dimethylbenzenecarbothioamide is CNC(=S)c1ccc(F)c(C)c1.
What is the InChIKey of 4-fluoro-N,3-dimethylbenzenecarbothioamide?
The InChIKey is KUJOVRQMEPNZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNS/c1-6-5-7(9(12)11-2)3-4-8(6)10/h3-5H,1-2H3,(H,11,12).
What are the key properties of 4-fluoro-N,3-dimethylbenzenecarbothioamide?
4-fluoro-N,3-dimethylbenzenecarbothioamide has a molecular weight of 183.25 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,3-dimethylbenzenecarbothioamide is sourced from PubChem (CID 116827662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).