1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C20H25N3O4S2 — CID 17271573

IUPAC1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCOc1ccccc1CCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-26-19-5-3-2-4-16(19)10-11-21-20(28)22-17-6-8-18(9-7-17)29(24,25)23-12-14-27-15-13-23/h2-9H,10-15H2,1H3,(H2,21,22,28)
InChIKeyJBBORFPKBMCSBX-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.25
Rot. Bonds7

About 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 17271573) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID17271573
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCOc1ccccc1CCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-26-19-5-3-2-4-16(19)10-11-21-20(28)22-17-6-8-18(9-7-17)29(24,25)23-12-14-27-15-13-23/h2-9H,10-15H2,1H3,(H2,21,22,28)
InChIKeyJBBORFPKBMCSBX-UHFFFAOYSA-N
XLogP2.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
1-(3,3-diphenylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3601294
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271569
1-[2-(3-chlorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271580
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 25035866
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-phenylpropanamide
CID 1014410
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
N-[(2-methoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6492353
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416
(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761548
1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624491
N-[3-(2-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30277449

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 17271573) is 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is COc1ccccc1CCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is JBBORFPKBMCSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-26-19-5-3-2-4-16(19)10-11-21-20(28)22-17-6-8-18(9-7-17)29(24,25)23-12-14-27-15-13-23/h2-9H,10-15H2,1H3,(H2,21,22,28).
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 435.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 17271573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).