N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide

C14H27N3OS — CID 116508807

IUPACN-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)(O)CN1CCN(C(=S)NC2CCCC2)CC1
InChIInChI=1S/C14H27N3OS/c1-14(2,18)11-16-7-9-17(10-8-16)13(19)15-12-5-3-4-6-12/h12,18H,3-11H2,1-2H3,(H,15,19)
InChIKeyCYQJWBUGJNLPNE-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.19
Rot. Bonds3

About N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide

N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 116508807) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide
PubChem CID116508807
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC NameN-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)(O)CN1CCN(C(=S)NC2CCCC2)CC1
InChIInChI=1S/C14H27N3OS/c1-14(2,18)11-16-7-9-17(10-8-16)13(19)15-12-5-3-4-6-12/h12,18H,3-11H2,1-2H3,(H,15,19)
InChIKeyCYQJWBUGJNLPNE-UHFFFAOYSA-N
XLogP1.19
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 78924950
4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
CID 17265862
N-cyclohexyl-4-(dimethylamino)piperidine-1-carbothioamide
CID 113224022
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide
CID 107216870
4-(2-amino-2-methylpropyl)-N-cyclohexylpiperazine-1-carboxamide
CID 120847763
1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-2-ol
CID 82929861
N-cyclopropylazocane-1-carbothioamide
CID 115570256
(3S,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457101
(3R,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457098
(3R)-N-cyclopentyl-3-methylpiperidine-1-carbothioamide
CID 947302
N-cyclohexyl-4-ethyl-3-methylpiperazine-1-carbothioamide
CID 115763520
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 99639323

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide (CID 116508807) is N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide is CC(C)(O)CN1CCN(C(=S)NC2CCCC2)CC1.
What is the InChIKey of N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is CYQJWBUGJNLPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-14(2,18)11-16-7-9-17(10-8-16)13(19)15-12-5-3-4-6-12/h12,18H,3-11H2,1-2H3,(H,15,19).
What are the key properties of N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide?
N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 285.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 116508807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).