N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide

C19H29N3O3S2 — CID 8745095

IUPACN-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O3S2/c1-2-25-17-8-10-18(11-9-17)27(23,24)22-14-12-21(13-15-22)19(26)20-16-6-4-3-5-7-16/h8-11,16H,2-7,12-15H2,1H3,(H,20,26)
InChIKeyGSZOAACAKCGNJC-UHFFFAOYSA-N
MW411.59 g/mol
LogP2.60
Rot. Bonds5

About N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide

N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8745095) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8745095
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC NameN-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O3S2/c1-2-25-17-8-10-18(11-9-17)27(23,24)22-14-12-21(13-15-22)19(26)20-16-6-4-3-5-7-16/h8-11,16H,2-7,12-15H2,1H3,(H,20,26)
InChIKeyGSZOAACAKCGNJC-UHFFFAOYSA-N
XLogP2.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 31344259
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
methyl N-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823359
4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745015
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide
CID 8745764
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560401
1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
CID 25238406
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8623270

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide (CID 8745095) is N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide is CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1.
What is the InChIKey of N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is GSZOAACAKCGNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-2-25-17-8-10-18(11-9-17)27(23,24)22-14-12-21(13-15-22)19(26)20-16-6-4-3-5-7-16/h8-11,16H,2-7,12-15H2,1H3,(H,20,26).
What are the key properties of N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide?
N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 411.59 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8745095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).