2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide

C15H21FN2S — CID 79513340

IUPAC2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
SMILESCN(CC1CCCCC1)c1cccc(F)c1C(N)=S
InChIInChI=1S/C15H21FN2S/c1-18(10-11-6-3-2-4-7-11)13-9-5-8-12(16)14(13)15(17)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H2,17,19)
InChIKeyZIUNWIAPLGTASC-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.48
Rot. Bonds4

About 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide

2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide (PubChem CID 79513340) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
PubChem CID79513340
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
SMILESCN(CC1CCCCC1)c1cccc(F)c1C(N)=S
InChIInChI=1S/C15H21FN2S/c1-18(10-11-6-3-2-4-7-11)13-9-5-8-12(16)14(13)15(17)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H2,17,19)
InChIKeyZIUNWIAPLGTASC-UHFFFAOYSA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.48
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-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79519658
N-(cyclohexylmethyl)-2,3-difluoro-N-methylaniline
CID 66962258
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 112822772
2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 79519842
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 79519844

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide (CID 79513340) is 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide is CN(CC1CCCCC1)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
The InChIKey is ZIUNWIAPLGTASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-18(10-11-6-3-2-4-7-11)13-9-5-8-12(16)14(13)15(17)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H2,17,19).
What are the key properties of 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79513340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).