4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide

C18H26FN3O2S2 — CID 8745724

IUPAC4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O2S2/c1-14-6-2-4-8-16(14)20-18(25)21-10-12-22(13-11-21)26(23,24)17-9-5-3-7-15(17)19/h3,5,7,9,14,16H,2,4,6,8,10-13H2,1H3,(H,20,25)/t14-,16+/m1/s1
InChIKeyWPJQKCPHYLPIOA-ZBFHGGJFSA-N
MW399.56 g/mol
LogP2.59
Rot. Bonds3

About 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide

4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide (PubChem CID 8745724) has the molecular formula C18H26FN3O2S2 and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
PubChem CID8745724
Molecular FormulaC18H26FN3O2S2
Molecular Weight399.56 g/mol
Exact Mass399.15
IUPAC Name4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O2S2/c1-14-6-2-4-8-16(14)20-18(25)21-10-12-22(13-11-21)26(23,24)17-9-5-3-7-15(17)19/h3,5,7,9,14,16H,2,4,6,8,10-13H2,1H3,(H,20,25)/t14-,16+/m1/s1
InChIKeyWPJQKCPHYLPIOA-ZBFHGGJFSA-N
XLogP2.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.59
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

(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8749274
4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745015
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749483
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 11919346
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659990
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
N-(1-cyclopropylethyl)-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17449698
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 50904952
1-cyclopentyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 45369149
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8771395
N-(2-methylcyclohexyl)piperidine-1-carbothioamide
CID 43384639

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide (CID 8745724) is 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide is C[C@@H]1CCCC[C@@H]1NC(=S)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
The InChIKey is WPJQKCPHYLPIOA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26FN3O2S2/c1-14-6-2-4-8-16(14)20-18(25)21-10-12-22(13-11-21)26(23,24)17-9-5-3-7-15(17)19/h3,5,7,9,14,16H,2,4,6,8,10-13H2,1H3,(H,20,25)/t14-,16+/m1/s1.
What are the key properties of 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide has a molecular weight of 399.56 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8745724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).