1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

C17H20ClN3O3S2 — CID 100749935

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCCOc2ccccc2Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H20ClN3O3S2/c1-21(26(2,22)23)14-7-5-6-13(12-14)20-17(25)19-10-11-24-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H2,19,20,25)
InChIKeySRGOHPMUTCHVCM-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.10
Rot. Bonds7

About 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100749935) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100749935
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCCOc2ccccc2Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H20ClN3O3S2/c1-21(26(2,22)23)14-7-5-6-13(12-14)20-17(25)19-10-11-24-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H2,19,20,25)
InChIKeySRGOHPMUTCHVCM-UHFFFAOYSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.10
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-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100749935) is 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is CN(c1cccc(NC(=S)NCCOc2ccccc2Cl)c1)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is SRGOHPMUTCHVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-21(26(2,22)23)14-7-5-6-13(12-14)20-17(25)19-10-11-24-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 413.95 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100749935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).