1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea

C19H23N3OS — CID 40572590

IUPAC1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NC[C@@H]1CCCO1)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C19H23N3OS/c24-19(21-13-18-7-4-12-23-18)22(14-16-5-2-1-3-6-16)15-17-8-10-20-11-9-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,21,24)/t18-/m0/s1
InChIKeyHRFSGGRDVGNXGP-SFHVURJKSA-N
MW341.48 g/mol
LogP3.14
Rot. Bonds6

About 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea

1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 40572590) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
PubChem CID40572590
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NC[C@@H]1CCCO1)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C19H23N3OS/c24-19(21-13-18-7-4-12-23-18)22(14-16-5-2-1-3-6-16)15-17-8-10-20-11-9-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,21,24)/t18-/m0/s1
InChIKeyHRFSGGRDVGNXGP-SFHVURJKSA-N
XLogP3.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975
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-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66997327
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
N'-benzyl-N'-(2-hydroxyethyl)-N-(oxolan-2-ylmethyl)oxamide
CID 108507589
1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232926
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 40593584
N-(oxolan-2-ylmethyl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110407872
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4987819
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1175194

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea (CID 40572590) is 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea is S=C(NC[C@@H]1CCCO1)N(Cc1ccccc1)Cc1ccncc1.
What is the InChIKey of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is HRFSGGRDVGNXGP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3OS/c24-19(21-13-18-7-4-12-23-18)22(14-16-5-2-1-3-6-16)15-17-8-10-20-11-9-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,21,24)/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 341.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 40572590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).