1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea

C22H30N4O3S2 — CID 4845546

IUPAC1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=S)NCCN3CCOCC3)c2)c(C)c1
InChIInChI=1S/C22H30N4O3S2/c1-16-4-7-20(18(3)14-16)25-31(27,28)19-6-5-17(2)21(15-19)24-22(30)23-8-9-26-10-12-29-13-11-26/h4-7,14-15,25H,8-13H2,1-3H3,(H2,23,24,30)
InChIKeyUNRMXTVKKOQBMI-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.03
Rot. Bonds7

About 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 4845546) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID4845546
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC Name1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=S)NCCN3CCOCC3)c2)c(C)c1
InChIInChI=1S/C22H30N4O3S2/c1-16-4-7-20(18(3)14-16)25-31(27,28)19-6-5-17(2)21(15-19)24-22(30)23-8-9-26-10-12-29-13-11-26/h4-7,14-15,25H,8-13H2,1-3H3,(H2,23,24,30)
InChIKeyUNRMXTVKKOQBMI-UHFFFAOYSA-N
XLogP3.03
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-morpholinoethyl)-3-(3-(4-(trifluoromethyl)phenyl)ureido)benzenesulfonamide
CID 24894562
1-[3-[(2-Fluorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3499709
3-[5-(Dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 3964071
1-(2,4-Dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 800294
1-(4-Fluorobenzyl)-3-[4-(morpholin-4-ylsulfonyl)phenyl]thiourea
CID 2210321
N-[4-(4-morpholinylsulfonyl)phenyl]-N'-(2-phenylethyl)thiourea
CID 2212017
3-[5-(Dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 4045019
1-Butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4289470
1-Benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea
CID 4673237
1-(4-Methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5135209
N-[5-(diethylsulfamoyl)-2-methylphenyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 5948984
4-{4-[2-(4-Methylhexahydro-1-pyrazinyl)ethylamino(thioxo)methylamino]phenylsulfonamidomethyl}-1-benzenesulfonamide
CID 44401728

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 4845546) is 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea is Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=S)NCCN3CCOCC3)c2)c(C)c1.
What is the InChIKey of 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is UNRMXTVKKOQBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-16-4-7-20(18(3)14-16)25-31(27,28)19-6-5-17(2)21(15-19)24-22(30)23-8-9-26-10-12-29-13-11-26/h4-7,14-15,25H,8-13H2,1-3H3,(H2,23,24,30).
What are the key properties of 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 462.64 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 4845546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).