1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea

C17H22N4O2S2 — CID 2397328

IUPAC1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea
SMILESCCN(CC)S(=O)(=O)c1cc(C)ccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C17H22N4O2S2/c1-4-21(5-2)25(22,23)16-11-13(3)8-9-15(16)20-17(24)19-14-7-6-10-18-12-14/h6-12H,4-5H2,1-3H3,(H2,19,20,24)
InChIKeyMRIRJFPMNNSBLD-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea

1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea (PubChem CID 2397328) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea
PubChem CID2397328
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea
SMILESCCN(CC)S(=O)(=O)c1cc(C)ccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C17H22N4O2S2/c1-4-21(5-2)25(22,23)16-11-13(3)8-9-15(16)20-17(24)19-14-7-6-10-18-12-14/h6-12H,4-5H2,1-3H3,(H2,19,20,24)
InChIKeyMRIRJFPMNNSBLD-UHFFFAOYSA-N
XLogP3.23
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.23
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-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293
5-(diethylsulfamoyl)-2-methyl-N-pyridin-3-ylbenzamide
CID 2993264
N-[2-(diethylsulfamoyl)-4-methylphenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2353092
1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
CID 5010403
1,1-diethyl-3-pyridin-3-ylthiourea
CID 60640914
1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea
CID 23882817
1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
CID 4224066
1-[(1S)-1-(4-methylphenyl)propyl]-3-pyridin-3-ylthiourea
CID 100651617
1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
2-(4-methylphenyl)-N-pyridin-3-ylacetamide
CID 890802
N-[3-[[4-chloro-3-(diethylsulfamoyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55630897
1-[[5-(diethylsulfamoyl)-2-pyridinyl]amino]-3-pyridin-3-ylurea
CID 18104092

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea (CID 2397328) is 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea is CCN(CC)S(=O)(=O)c1cc(C)ccc1NC(=S)Nc1cccnc1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea?
The InChIKey is MRIRJFPMNNSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-4-21(5-2)25(22,23)16-11-13(3)8-9-15(16)20-17(24)19-14-7-6-10-18-12-14/h6-12H,4-5H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea?
1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea has a molecular weight of 378.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 2397328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).