4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide

C20H28FN3OS — CID 155564934

IUPAC4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide
SMILESCC1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H28FN3OS/c1-15-14-23(19(25)13-16-5-3-2-4-6-16)11-12-24(15)20(26)22-18-9-7-17(21)8-10-18/h7-10,15-16H,2-6,11-14H2,1H3,(H,22,26)
InChIKeyRKCDCXWKVABECQ-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.03
Rot. Bonds3

About 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide

4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide (PubChem CID 155564934) has the molecular formula C20H28FN3OS and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide
PubChem CID155564934
Molecular FormulaC20H28FN3OS
Molecular Weight377.53 g/mol
Exact Mass377.19
IUPAC Name4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide
SMILESCC1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H28FN3OS/c1-15-14-23(19(25)13-16-5-3-2-4-6-16)11-12-24(15)20(26)22-18-9-7-17(21)8-10-18/h7-10,15-16H,2-6,11-14H2,1H3,(H,22,26)
InChIKeyRKCDCXWKVABECQ-UHFFFAOYSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide (CID 155564934) is 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide is CC1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide?
The InChIKey is RKCDCXWKVABECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3OS/c1-15-14-23(19(25)13-16-5-3-2-4-6-16)11-12-24(15)20(26)22-18-9-7-17(21)8-10-18/h7-10,15-16H,2-6,11-14H2,1H3,(H,22,26).
What are the key properties of 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide?
4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide has a molecular weight of 377.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylacetyl)-N-(4-fluorophenyl)-2-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 155564934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).