3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide

C17H24N2OS — CID 4559157

IUPAC3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(C2CCN(C(=S)NCC3CCCO3)C2)cc1
InChIInChI=1S/C17H24N2OS/c1-13-4-6-14(7-5-13)15-8-9-19(12-15)17(21)18-11-16-3-2-10-20-16/h4-7,15-16H,2-3,8-12H2,1H3,(H,18,21)
InChIKeyBUGVGPVYWQQFOC-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.84
Rot. Bonds3

About 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide

3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide (PubChem CID 4559157) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide
PubChem CID4559157
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(C2CCN(C(=S)NCC3CCCO3)C2)cc1
InChIInChI=1S/C17H24N2OS/c1-13-4-6-14(7-5-13)15-8-9-19(12-15)17(21)18-11-16-3-2-10-20-16/h4-7,15-16H,2-3,8-12H2,1H3,(H,18,21)
InChIKeyBUGVGPVYWQQFOC-UHFFFAOYSA-N
XLogP2.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.84
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

1-(2-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
5-(2-Phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4352142
1-[2-(4-Fluorophenyl)ethyl]-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2956906
(6R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 142603119
1-[2-(Oxolan-2-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 156439392
1-[2-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 971325
1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 971326
1-[2-(2-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8481577
1-[2-(2-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8481582
1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 8787268
1-(Oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea
CID 16554036
1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea
CID 26536409

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide (CID 4559157) is 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide is Cc1ccc(C2CCN(C(=S)NCC3CCCO3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide?
The InChIKey is BUGVGPVYWQQFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13-4-6-14(7-5-13)15-8-9-19(12-15)17(21)18-11-16-3-2-10-20-16/h4-7,15-16H,2-3,8-12H2,1H3,(H,18,21).
What are the key properties of 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide?
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 4559157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).