1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea

C15H25N3O2S2 — CID 19651786

IUPAC1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H25N3O2S2/c1-3-5-6-12(4-2)11-17-15(21)18-13-7-9-14(10-8-13)22(16,19)20/h7-10,12H,3-6,11H2,1-2H3,(H2,16,19,20)(H2,17,18,21)
InChIKeyRKDWJZGFNKFVKQ-UHFFFAOYSA-N
MW343.52 g/mol
LogP2.84
Rot. Bonds8

About 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea

1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19651786) has the molecular formula C15H25N3O2S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID19651786
Molecular FormulaC15H25N3O2S2
Molecular Weight343.52 g/mol
Exact Mass343.14
IUPAC Name1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H25N3O2S2/c1-3-5-6-12(4-2)11-17-15(21)18-13-7-9-14(10-8-13)22(16,19)20/h7-10,12H,3-6,11H2,1-2H3,(H2,16,19,20)(H2,17,18,21)
InChIKeyRKDWJZGFNKFVKQ-UHFFFAOYSA-N
XLogP2.84
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.84
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-ethylhexyl)-3-(4-methylphenyl)thiourea
CID 19651723
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
CID 19651746
1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127714
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
CID 19651728
2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
CID 10495711
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127852
2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219240
3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9215616

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea (CID 19651786) is 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea is CCCCC(CC)CNC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is RKDWJZGFNKFVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S2/c1-3-5-6-12(4-2)11-17-15(21)18-13-7-9-14(10-8-13)22(16,19)20/h7-10,12H,3-6,11H2,1-2H3,(H2,16,19,20)(H2,17,18,21).
What are the key properties of 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea?
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 343.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19651786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).