1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea

C16H27N3O3S2 — CID 43077238

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCCS(=O)(=O)N(C)CCCNC(=S)NCCc1ccc(OC)cc1
InChIInChI=1S/C16H27N3O3S2/c1-4-24(20,21)19(2)13-5-11-17-16(23)18-12-10-14-6-8-15(22-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,23)
InChIKeyZLUJLPIGEGEFBB-UHFFFAOYSA-N
MW373.54 g/mol
LogP1.37
Rot. Bonds10

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea

1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 43077238) has the molecular formula C16H27N3O3S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea
PubChem CID43077238
Molecular FormulaC16H27N3O3S2
Molecular Weight373.54 g/mol
Exact Mass373.15
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCCS(=O)(=O)N(C)CCCNC(=S)NCCc1ccc(OC)cc1
InChIInChI=1S/C16H27N3O3S2/c1-4-24(20,21)19(2)13-5-11-17-16(23)18-12-10-14-6-8-15(22-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,23)
InChIKeyZLUJLPIGEGEFBB-UHFFFAOYSA-N
XLogP1.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 51.37
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

1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
CID 43077250
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271661
1-[3-(diethylamino)propyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901941
N'-[2-(dimethylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44996184
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43384732
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
N-(3-ethoxypropyl)-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 108505219
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871031

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea (CID 43077238) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea is CCS(=O)(=O)N(C)CCCNC(=S)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is ZLUJLPIGEGEFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S2/c1-4-24(20,21)19(2)13-5-11-17-16(23)18-12-10-14-6-8-15(22-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 373.54 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 43077238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).