N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide

C16H24N3OS+ — CID 6951956

IUPACN-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
SMILESS=C(NC[C@H]1CCCO1)N1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c21-16(17-13-15-7-4-12-20-15)19-10-8-18(9-11-19)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,17,21)/p+1/t15-/m1/s1
InChIKeyBRJQOBOKVKFRGD-OAHLLOKOSA-O
MW306.45 g/mol
LogP0.57
Rot. Bonds3

About N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide

N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide (PubChem CID 6951956) has the molecular formula C16H24N3OS+ and a molecular weight of 306.45 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
PubChem CID6951956
Molecular FormulaC16H24N3OS+
Molecular Weight306.45 g/mol
Exact Mass306.16
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
SMILESS=C(NC[C@H]1CCCO1)N1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c21-16(17-13-15-7-4-12-20-15)19-10-8-18(9-11-19)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,17,21)/p+1/t15-/m1/s1
InChIKeyBRJQOBOKVKFRGD-OAHLLOKOSA-O
XLogP0.57
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide
CID 44757206
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9218376
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide (CID 6951956) is N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide is S=C(NC[C@H]1CCCO1)N1CC[NH+](c2ccccc2)CC1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide?
The InChIKey is BRJQOBOKVKFRGD-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H23N3OS/c21-16(17-13-15-7-4-12-20-15)19-10-8-18(9-11-19)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,17,21)/p+1/t15-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide?
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide has a molecular weight of 306.45 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 6951956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).