4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide

C18H26ClN3S — CID 17265862

IUPAC4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3S/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h6-9,17H,1-5,10-14H2,(H,20,23)
InChIKeyNXAKKJUCQXCRDC-UHFFFAOYSA-N
MW351.95 g/mol
LogP3.66
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide

4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide (PubChem CID 17265862) has the molecular formula C18H26ClN3S and a molecular weight of 351.95 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
PubChem CID17265862
Molecular FormulaC18H26ClN3S
Molecular Weight351.95 g/mol
Exact Mass351.15
IUPAC Name4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3S/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h6-9,17H,1-5,10-14H2,(H,20,23)
InChIKeyNXAKKJUCQXCRDC-UHFFFAOYSA-N
XLogP3.66
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.95
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-cyclopentylpropanamide
CID 9389740
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18121101
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide
CID 2408859
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 3223728
N-(1-acetylpiperidin-4-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 55446686
N-cyclopentyl-4-phenylpiperazine-1-carbothioamide
CID 892113
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 91085209

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide (CID 17265862) is 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide is S=C(NC1CCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide?
The InChIKey is NXAKKJUCQXCRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3S/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h6-9,17H,1-5,10-14H2,(H,20,23).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide?
4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide has a molecular weight of 351.95 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide is sourced from PubChem (CID 17265862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).