3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea

C21H26ClN3O4S2 — CID 55353506

IUPAC3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O4S2/c1-3-29-17-6-4-16(5-7-17)15-24(2)21(30)23-20-14-18(8-9-19(20)22)31(26,27)25-10-12-28-13-11-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,30)
InChIKeyKZWRMZLXMDWAMQ-UHFFFAOYSA-N
MW484.04 g/mol
LogP3.59
Rot. Bonds7

About 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea

3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea (PubChem CID 55353506) has the molecular formula C21H26ClN3O4S2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
PubChem CID55353506
Molecular FormulaC21H26ClN3O4S2
Molecular Weight484.04 g/mol
Exact Mass483.11
IUPAC Name3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O4S2/c1-3-29-17-6-4-16(5-7-17)15-24(2)21(30)23-20-14-18(8-9-19(20)22)31(26,27)25-10-12-28-13-11-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,30)
InChIKeyKZWRMZLXMDWAMQ-UHFFFAOYSA-N
XLogP3.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42979506
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618275
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methylfuran-2-carboxamide
CID 108791562
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 4002541
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide
CID 8617841
5-chloro-N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)furan-2-carboxamide
CID 39802239
3-(4-ethoxyphenoxy)-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 24981047
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108520240
4-(4-ethoxyphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 4688141
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896765

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea (CID 55353506) is 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea is CCOc1ccc(CN(C)C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.
What is the InChIKey of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is KZWRMZLXMDWAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S2/c1-3-29-17-6-4-16(5-7-17)15-24(2)21(30)23-20-14-18(8-9-19(20)22)31(26,27)25-10-12-28-13-11-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,30).
What are the key properties of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 484.04 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 55353506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).