3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide

C13H19FN2S — CID 43657911

IUPAC3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
SMILESCCC(C)CN(C)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2S/c1-4-9(2)8-16(3)12-6-5-10(13(15)17)7-11(12)14/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyRFNUVWYZEDSSDO-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.94
Rot. Bonds5

About 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide

3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide (PubChem CID 43657911) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
PubChem CID43657911
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
SMILESCCC(C)CN(C)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2S/c1-4-9(2)8-16(3)12-6-5-10(13(15)17)7-11(12)14/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyRFNUVWYZEDSSDO-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.94
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

2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide
CID 61452418
2-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 43314003
3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
CID 55007341
2-fluoro-N-methyl-N-(2-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 43296099
4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
CID 78974421
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide (CID 43657911) is 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide is CCC(C)CN(C)c1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is RFNUVWYZEDSSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-4-9(2)8-16(3)12-6-5-10(13(15)17)7-11(12)14/h5-7,9H,4,8H2,1-3H3,(H2,15,17).
What are the key properties of 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 43657911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).