1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea

C15H17N3O3S2 — CID 1213470

IUPAC1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H17N3O3S2/c1-21-13-6-2-11(3-7-13)10-17-15(22)18-12-4-8-14(9-5-12)23(16,19)20/h2-9H,10H2,1H3,(H2,16,19,20)(H2,17,18,22)
InChIKeyJOXPLGCRWZUYSK-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.83
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea

1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 1213470) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID1213470
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H17N3O3S2/c1-21-13-6-2-11(3-7-13)10-17-15(22)18-12-4-8-14(9-5-12)23(16,19)20/h2-9H,10H2,1H3,(H2,16,19,20)(H2,17,18,22)
InChIKeyJOXPLGCRWZUYSK-UHFFFAOYSA-N
XLogP1.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea (CID 1213470) is 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea is COc1ccc(CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is JOXPLGCRWZUYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-21-13-6-2-11(3-7-13)10-17-15(22)18-12-4-8-14(9-5-12)23(16,19)20/h2-9H,10H2,1H3,(H2,16,19,20)(H2,17,18,22).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 351.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 1213470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).