1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C20H33N3O3S2 — CID 4993758

IUPAC1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCC(C)CCCCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H33N3O3S2/c1-17(2)7-5-3-4-6-12-21-20(27)22-18-8-10-19(11-9-18)28(24,25)23-13-15-26-16-14-23/h8-11,17H,3-7,12-16H2,1-2H3,(H2,21,22,27)
InChIKeyOVIAQMLMUCTBFS-UHFFFAOYSA-N
MW427.64 g/mol
LogP3.60
Rot. Bonds10

About 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 4993758) has the molecular formula C20H33N3O3S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID4993758
Molecular FormulaC20H33N3O3S2
Molecular Weight427.64 g/mol
Exact Mass427.20
IUPAC Name1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCC(C)CCCCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H33N3O3S2/c1-17(2)7-5-3-4-6-12-21-20(27)22-18-8-10-19(11-9-18)28(24,25)23-13-15-26-16-14-23/h8-11,17H,3-7,12-16H2,1-2H3,(H2,21,22,27)
InChIKeyOVIAQMLMUCTBFS-UHFFFAOYSA-N
XLogP3.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N1-[4-(piperidinosulfonyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 2803140
1-(4-Fluorobenzyl)-3-[4-(morpholin-4-ylsulfonyl)phenyl]thiourea
CID 2210321
N-[4-(4-morpholinylsulfonyl)phenyl]-N'-(2-phenylethyl)thiourea
CID 2212017
1-(Tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
4-({[(3-Isopropoxypropyl)amino]carbothioyl}amino)benzenesulfonamide
CID 2716725
1-(3-Ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea
CID 2716728
1-(4-Sulfamoylphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 3259305
1-(3-Butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3531117
1-(3,3-Diphenylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3601294
1,1-Bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5156184
1-(2-Morpholin-4-ylethyl)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]thiourea
CID 44401689
1-(2-Morpholin-4-ylethyl)-3-[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]thiourea
CID 44401857

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 4993758) is 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is CC(C)CCCCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is OVIAQMLMUCTBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S2/c1-17(2)7-5-3-4-6-12-21-20(27)22-18-8-10-19(11-9-18)28(24,25)23-13-15-26-16-14-23/h8-11,17H,3-7,12-16H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 427.64 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyloctyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4993758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).