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

C18H21N3OS — CID 9232926

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C18H21N3OS/c23-18(20-13-16-7-4-12-22-16)21-17(14-5-2-1-3-6-14)15-8-10-19-11-9-15/h1-3,5-6,8-11,16-17H,4,7,12-13H2,(H2,20,21,23)/t16-,17-/m0/s1
InChIKeyJWMSPAGICWJTQQ-IRXDYDNUSA-N
MW327.45 g/mol
LogP2.81
Rot. Bonds5

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

1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (PubChem CID 9232926) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
PubChem CID9232926
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C18H21N3OS/c23-18(20-13-16-7-4-12-22-16)21-17(14-5-2-1-3-6-14)15-8-10-19-11-9-15/h1-3,5-6,8-11,16-17H,4,7,12-13H2,(H2,20,21,23)/t16-,17-/m0/s1
InChIKeyJWMSPAGICWJTQQ-IRXDYDNUSA-N
XLogP2.81
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]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-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8696676
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 970172
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
3-[(2S)-oxolan-2-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide
CID 166301428
N-(oxolan-2-ylmethyl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110407872
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40572590
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (CID 9232926) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is S=C(NC[C@@H]1CCCO1)N[C@@H](c1ccccc1)c1ccncc1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The InChIKey is JWMSPAGICWJTQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N3OS/c23-18(20-13-16-7-4-12-22-16)21-17(14-5-2-1-3-6-14)15-8-10-19-11-9-15/h1-3,5-6,8-11,16-17H,4,7,12-13H2,(H2,20,21,23)/t16-,17-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea has a molecular weight of 327.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is sourced from PubChem (CID 9232926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).