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

C18H27N3O3S2 — CID 2206614

IUPACN-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C18H27N3O3S2/c1-24-16-7-9-17(10-8-16)26(22,23)21-13-11-20(12-14-21)18(25)19-15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3,(H,19,25)
InChIKeyAFXCSBCRJPWNGH-UHFFFAOYSA-N
MW397.57 g/mol
LogP2.21
Rot. Bonds4

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

N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2206614) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2206614
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC NameN-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C18H27N3O3S2/c1-24-16-7-9-17(10-8-16)26(22,23)21-13-11-20(12-14-21)18(25)19-15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3,(H,19,25)
InChIKeyAFXCSBCRJPWNGH-UHFFFAOYSA-N
XLogP2.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (CID 2206614) is N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is COc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1.
What is the InChIKey of N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is AFXCSBCRJPWNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-24-16-7-9-17(10-8-16)26(22,23)21-13-11-20(12-14-21)18(25)19-15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3,(H,19,25).
What are the key properties of N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 397.57 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2206614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).