1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea

C21H26N2OS — CID 7027975

IUPAC1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
SMILESS=C(NC[C@@H]1CCCO1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2OS/c25-21(22-16-20-12-7-15-24-20)23(17-19-10-5-2-6-11-19)14-13-18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-17H2,(H,22,25)/t20-/m0/s1
InChIKeyVCNBHSJQQYNZBS-FQEVSTJZSA-N
MW354.52 g/mol
LogP3.78
Rot. Bonds7

About 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea

1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea (PubChem CID 7027975) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
PubChem CID7027975
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
SMILESS=C(NC[C@@H]1CCCO1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2OS/c25-21(22-16-20-12-7-15-24-20)23(17-19-10-5-2-6-11-19)14-13-18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-17H2,(H,22,25)/t20-/m0/s1
InChIKeyVCNBHSJQQYNZBS-FQEVSTJZSA-N
XLogP3.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.78
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-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40572590
2-[acetyl(2-phenylethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113163958
N'-benzyl-N'-(2-hydroxyethyl)-N-(oxolan-2-ylmethyl)oxamide
CID 108507589
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176297
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1150018
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea?
The IUPAC name of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea (CID 7027975) is 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea?
The canonical SMILES for 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea is S=C(NC[C@@H]1CCCO1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea?
The InChIKey is VCNBHSJQQYNZBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2OS/c25-21(22-16-20-12-7-15-24-20)23(17-19-10-5-2-6-11-19)14-13-18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-17H2,(H,22,25)/t20-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea?
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea has a molecular weight of 354.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 7027975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).