3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide

C16H23FN2S — CID 61448528

IUPAC3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)CC1CCCCC1
InChIInChI=1S/C16H23FN2S/c1-19(10-12-5-3-2-4-6-12)11-14-9-13(16(18)20)7-8-15(14)17/h7-9,12H,2-6,10-11H2,1H3,(H2,18,20)
InChIKeyGOVJZGXXZRDWTD-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.47
Rot. Bonds5

About 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide

3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide (PubChem CID 61448528) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
PubChem CID61448528
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)CC1CCCCC1
InChIInChI=1S/C16H23FN2S/c1-19(10-12-5-3-2-4-6-12)11-14-9-13(16(18)20)7-8-15(14)17/h7-9,12H,2-6,10-11H2,1H3,(H2,18,20)
InChIKeyGOVJZGXXZRDWTD-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide (CID 61448528) is 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide is CN(Cc1cc(C(N)=S)ccc1F)CC1CCCCC1.
What is the InChIKey of 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is GOVJZGXXZRDWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-19(10-12-5-3-2-4-6-12)11-14-9-13(16(18)20)7-8-15(14)17/h7-9,12H,2-6,10-11H2,1H3,(H2,18,20).
What are the key properties of 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexylmethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 61448528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).