1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea

C17H21N3O2S2 — CID 42913270

IUPAC1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NC(C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H21N3O2S2/c1-11-8-12(2)10-15(9-11)20-17(23)19-13(3)14-4-6-16(7-5-14)24(18,21)22/h4-10,13H,1-3H3,(H2,18,21,22)(H2,19,20,23)
InChIKeyCMVJNOBOVXJSAG-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.00
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea

1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 42913270) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID42913270
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NC(C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H21N3O2S2/c1-11-8-12(2)10-15(9-11)20-17(23)19-13(3)14-4-6-16(7-5-14)24(18,21)22/h4-10,13H,1-3H3,(H2,18,21,22)(H2,19,20,23)
InChIKeyCMVJNOBOVXJSAG-UHFFFAOYSA-N
XLogP3.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684457
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-(3,5-dimethylphenyl)-3-[(4-propan-2-ylphenyl)sulfonylamino]thiourea
CID 17373660
2-bromo-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 107903643
1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea (CID 42913270) is 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea is Cc1cc(C)cc(NC(=S)NC(C)c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is CMVJNOBOVXJSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-11-8-12(2)10-15(9-11)20-17(23)19-13(3)14-4-6-16(7-5-14)24(18,21)22/h4-10,13H,1-3H3,(H2,18,21,22)(H2,19,20,23).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 363.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 42913270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).