1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea

C21H26N2O2S — CID 43077068

IUPAC1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
SMILESS=C(NCc1ccc(COCc2ccccc2)cc1)NCC1CCCO1
InChIInChI=1S/C21H26N2O2S/c26-21(23-14-20-7-4-12-25-20)22-13-17-8-10-19(11-9-17)16-24-15-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-16H2,(H2,22,23,26)
InChIKeyAYCLHJVDBMDHTB-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.55
Rot. Bonds8

About 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea

1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea (PubChem CID 43077068) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
PubChem CID43077068
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
SMILESS=C(NCc1ccc(COCc2ccccc2)cc1)NCC1CCCO1
InChIInChI=1S/C21H26N2O2S/c26-21(23-14-20-7-4-12-25-20)22-13-17-8-10-19(11-9-17)16-24-15-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-16H2,(H2,22,23,26)
InChIKeyAYCLHJVDBMDHTB-UHFFFAOYSA-N
XLogP3.55
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]methylcarbamothioylamino]thiourea
CID 2448710
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 2954154
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-(oxolan-2-ylmethyl)-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326032
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea (CID 43077068) is 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea is S=C(NCc1ccc(COCc2ccccc2)cc1)NCC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The InChIKey is AYCLHJVDBMDHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c26-21(23-14-20-7-4-12-25-20)22-13-17-8-10-19(11-9-17)16-24-15-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-16H2,(H2,22,23,26).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea has a molecular weight of 370.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 43077068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).