3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide

C12H15FN2S2 — CID 43657912

IUPAC3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1F)C1CCSC1
InChIInChI=1S/C12H15FN2S2/c1-15(9-4-5-17-7-9)11-3-2-8(12(14)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H2,14,16)
InChIKeyKTIDNUPQUQHWNU-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.40
Rot. Bonds3

About 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide

3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide (PubChem CID 43657912) has the molecular formula C12H15FN2S2 and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
PubChem CID43657912
Molecular FormulaC12H15FN2S2
Molecular Weight270.40 g/mol
Exact Mass270.07
IUPAC Name3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1F)C1CCSC1
InChIInChI=1S/C12H15FN2S2/c1-15(9-4-5-17-7-9)11-3-2-8(12(14)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H2,14,16)
InChIKeyKTIDNUPQUQHWNU-UHFFFAOYSA-N
XLogP2.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.40
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

3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
4-amino-3-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 62679843
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43296689
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
CID 43313555
5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one
CID 80758489
4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
CID 78974421
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
CID 82784822
2-amino-3-[methyl(thiolan-3-yl)amino]benzamide
CID 115544771

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide (CID 43657912) is 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1F)C1CCSC1.
What is the InChIKey of 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is KTIDNUPQUQHWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S2/c1-15(9-4-5-17-7-9)11-3-2-8(12(14)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H2,14,16).
What are the key properties of 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 43657912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).