4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide

C16H23FN2S — CID 64763943

IUPAC4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide
SMILESCC1CCCCC1N(C)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C16H23FN2S/c1-11-5-3-4-6-15(11)19(2)10-12-9-13(17)7-8-14(12)16(18)20/h7-9,11,15H,3-6,10H2,1-2H3,(H2,18,20)
InChIKeyKBDQHICRYDJUEY-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.47
Rot. Bonds4

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

4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide (PubChem CID 64763943) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide
PubChem CID64763943
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide
SMILESCC1CCCCC1N(C)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C16H23FN2S/c1-11-5-3-4-6-15(11)19(2)10-12-9-13(17)7-8-14(12)16(18)20/h7-9,11,15H,3-6,10H2,1-2H3,(H2,18,20)
InChIKeyKBDQHICRYDJUEY-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.47
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

N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N,2-dimethylcyclohexan-1-amine
CID 64770644
N-[(2-bromo-4-fluorophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55192224
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583
2-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]cyclohexan-1-ol
CID 102631680
5-fluoro-2-[(2-methylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 63293075
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
CID 64764316
2,6-difluoro-4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenol
CID 82986680
6-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 47164420
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636476
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide (CID 64763943) is 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide is CC1CCCCC1N(C)Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The InChIKey is KBDQHICRYDJUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-11-5-3-4-6-15(11)19(2)10-12-9-13(17)7-8-14(12)16(18)20/h7-9,11,15H,3-6,10H2,1-2H3,(H2,18,20).
What are the key properties of 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 64763943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).