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

C21H22N4O2S2 — CID 171778275

IUPAC1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
SMILESCc1ccccc1CN(C(=S)NCc1ccncc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N4O2S2/c1-16-4-2-3-5-18(16)15-25(19-6-8-20(9-7-19)29(22,26)27)21(28)24-14-17-10-12-23-13-11-17/h2-13H,14-15H2,1H3,(H,24,28)(H2,22,26,27)
InChIKeyACEBEOUDXKRHEW-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.12
Rot. Bonds6

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

1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea (PubChem CID 171778275) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
PubChem CID171778275
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
SMILESCc1ccccc1CN(C(=S)NCc1ccncc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N4O2S2/c1-16-4-2-3-5-18(16)15-25(19-6-8-20(9-7-19)29(22,26)27)21(28)24-14-17-10-12-23-13-11-17/h2-13H,14-15H2,1H3,(H,24,28)(H2,22,26,27)
InChIKeyACEBEOUDXKRHEW-UHFFFAOYSA-N
XLogP3.12
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778396
1-[(2,5-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778407
1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778445
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 1210836
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea
CID 43000980
4-[(2-methylphenyl)methyl]benzenesulfonamide
CID 139623698
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036
4-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43744201
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
4-[2-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719674

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea (CID 171778275) is 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea is Cc1ccccc1CN(C(=S)NCc1ccncc1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The InChIKey is ACEBEOUDXKRHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-16-4-2-3-5-18(16)15-25(19-6-8-20(9-7-19)29(22,26)27)21(28)24-14-17-10-12-23-13-11-17/h2-13H,14-15H2,1H3,(H,24,28)(H2,22,26,27).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea has a molecular weight of 426.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 171778275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).