1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C17H21N3O3S2 — CID 3433038

IUPAC1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H21N3O3S2/c1-12-3-8-16(23-2)15(11-12)20-17(24)19-10-9-13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H2,18,21,22)(H2,19,20,24)
InChIKeyULMCOMKRYDXJTN-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.18
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 3433038) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID3433038
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H21N3O3S2/c1-12-3-8-16(23-2)15(11-12)20-17(24)19-10-9-13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H2,18,21,22)(H2,19,20,24)
InChIKeyULMCOMKRYDXJTN-UHFFFAOYSA-N
XLogP2.18
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.18
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

1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
1-(2,5-dimethoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 1324283
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
CID 7939337
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 970730
1-(2,4-dimethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989677
3-(2,5-dimethylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 109027627
N-(2,5-dimethoxyphenyl)-3-(4-sulfamoylphenyl)propanamide
CID 39755109

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 3433038) is 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is COc1ccc(C)cc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is ULMCOMKRYDXJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-12-3-8-16(23-2)15(11-12)20-17(24)19-10-9-13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H2,18,21,22)(H2,19,20,24).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 379.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 3433038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).