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

C13H19N3O3S2 — CID 2954154

IUPAC1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C13H19N3O3S2/c14-21(17,18)12-5-3-10(4-6-12)8-15-13(20)16-9-11-2-1-7-19-11/h3-6,11H,1-2,7-9H2,(H2,14,17,18)(H2,15,16,20)
InChIKeyVUGNIBNONWTYGO-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.48
Rot. Bonds5

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

1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 2954154) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID2954154
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C13H19N3O3S2/c14-21(17,18)12-5-3-10(4-6-12)8-15-13(20)16-9-11-2-1-7-19-11/h3-6,11H,1-2,7-9H2,(H2,14,17,18)(H2,15,16,20)
InChIKeyVUGNIBNONWTYGO-UHFFFAOYSA-N
XLogP0.48
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
3-[(2R)-oxolan-2-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 94097094
1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077068
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-[[(2R)-oxolan-2-yl]methyl]-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 95135685
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
4-(oxolan-2-ylmethoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 46560251
N-(oxolan-2-ylmethyl)-4-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboxamide
CID 113105545
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-(oxolan-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 60769664

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 2954154) is 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is VUGNIBNONWTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c14-21(17,18)12-5-3-10(4-6-12)8-15-13(20)16-9-11-2-1-7-19-11/h3-6,11H,1-2,7-9H2,(H2,14,17,18)(H2,15,16,20).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 329.45 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 2954154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).