4-(4-cyclohexylphenyl)piperazine-1-carbothioamide

C17H25N3S — CID 2051783

IUPAC4-(4-cyclohexylphenyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C17H25N3S/c18-17(21)20-12-10-19(11-13-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2,(H2,18,21)
InChIKeyCUFVNGLLDBXJQU-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.10
Rot. Bonds2

About 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide

4-(4-cyclohexylphenyl)piperazine-1-carbothioamide (PubChem CID 2051783) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)piperazine-1-carbothioamide
PubChem CID2051783
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name4-(4-cyclohexylphenyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C17H25N3S/c18-17(21)20-12-10-19(11-13-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2,(H2,18,21)
InChIKeyCUFVNGLLDBXJQU-UHFFFAOYSA-N
XLogP3.10
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
CID 4741331
3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051787
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
CID 2051794
4-pyridin-4-ylpiperidine-1-carbothioamide
CID 154522101
4-cyclopentylbenzenecarbothioamide
CID 83387162
1-[4-(4-hydroxycyclohexyl)phenyl]piperidin-4-ol
CID 54277612
4-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]benzamide
CID 68550560
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
(3R)-1-(4-cyclohexylphenyl)-3-methylpiperazine
CID 11543442

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide (CID 2051783) is 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide is NC(=S)N1CCN(c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide?
The InChIKey is CUFVNGLLDBXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c18-17(21)20-12-10-19(11-13-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2,(H2,18,21).
What are the key properties of 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide?
4-(4-cyclohexylphenyl)piperazine-1-carbothioamide has a molecular weight of 303.47 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2051783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).