4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

C21H27N3OS — CID 9097502

IUPAC4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESS=C(NC[C@@H]1CCCO1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H27N3OS/c26-21(22-15-19-8-4-14-25-19)24-12-10-23(11-13-24)16-18-7-3-6-17-5-1-2-9-20(17)18/h1-3,5-7,9,19H,4,8,10-16H2,(H,22,26)/t19-/m0/s1
InChIKeyVMKJIGXBFCVSNS-IBGZPJMESA-N
MW369.53 g/mol
LogP3.01
Rot. Bonds4

About 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (PubChem CID 9097502) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
PubChem CID9097502
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESS=C(NC[C@@H]1CCCO1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H27N3OS/c26-21(22-15-19-8-4-14-25-19)24-12-10-23(11-13-24)16-18-7-3-6-17-5-1-2-9-20(17)18/h1-3,5-7,9,19H,4,8,10-16H2,(H,22,26)/t19-/m0/s1
InChIKeyVMKJIGXBFCVSNS-IBGZPJMESA-N
XLogP3.01
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30625134
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide
CID 9097509
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17269940
4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105538
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
CID 100570939
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (CID 9097502) is 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is S=C(NC[C@@H]1CCCO1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The InChIKey is VMKJIGXBFCVSNS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3OS/c26-21(22-15-19-8-4-14-25-19)24-12-10-23(11-13-24)16-18-7-3-6-17-5-1-2-9-20(17)18/h1-3,5-7,9,19H,4,8,10-16H2,(H,22,26)/t19-/m0/s1.
What are the key properties of 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 369.53 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 9097502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).