4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

C15H20F2N2S — CID 81286824

IUPAC4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCN(CC1CCCCC1)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C15H20F2N2S/c1-19(9-10-5-3-2-4-6-10)14-12(16)7-11(15(18)20)8-13(14)17/h7-8,10H,2-6,9H2,1H3,(H2,18,20)
InChIKeyWFGALWZEPKLYMA-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.62
Rot. Bonds4

About 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286824) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286824
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCN(CC1CCCCC1)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C15H20F2N2S/c1-19(9-10-5-3-2-4-6-10)14-12(16)7-11(15(18)20)8-13(14)17/h7-8,10H,2-6,9H2,1H3,(H2,18,20)
InChIKeyWFGALWZEPKLYMA-UHFFFAOYSA-N
XLogP3.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.62
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

4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81285183
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286544
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-(bromomethyl)-N-(cyclohexylmethyl)-2,6-difluoro-N-methylaniline
CID 107081456
[4-[cyclobutylmethyl(methyl)amino]-3,5-difluorophenyl]methanol
CID 63077755
4-(chloromethyl)-N-(cyclopentylmethyl)-2,6-difluoro-N-methylaniline
CID 63632826
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286006
3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 77002645
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286824) is 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is CN(CC1CCCCC1)c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is WFGALWZEPKLYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-19(9-10-5-3-2-4-6-10)14-12(16)7-11(15(18)20)8-13(14)17/h7-8,10H,2-6,9H2,1H3,(H2,18,20).
What are the key properties of 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 298.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).