1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea

C26H32Cl2N4OS — CID 23567498

IUPAC1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H32Cl2N4OS/c1-32(2)12-3-10-29-11-8-21(19-4-6-20(7-5-19)22-9-13-34-18-22)17-30-26(33)31-25-15-23(27)14-24(28)16-25/h4-7,9,13-16,18,21,29H,3,8,10-12,17H2,1-2H3,(H2,30,31,33)
InChIKeyOSNKKXHLSOOOQL-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.56
Rot. Bonds12

About 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea

1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea (PubChem CID 23567498) has the molecular formula C26H32Cl2N4OS and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea
PubChem CID23567498
Molecular FormulaC26H32Cl2N4OS
Molecular Weight519.54 g/mol
Exact Mass518.17
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H32Cl2N4OS/c1-32(2)12-3-10-29-11-8-21(19-4-6-20(7-5-19)22-9-13-34-18-22)17-30-26(33)31-25-15-23(27)14-24(28)16-25/h4-7,9,13-16,18,21,29H,3,8,10-12,17H2,1-2H3,(H2,30,31,33)
InChIKeyOSNKKXHLSOOOQL-UHFFFAOYSA-N
XLogP6.56
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567294
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea
CID 23567488
1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567252
1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea
CID 147294438
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567347
1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea
CID 23567484
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 16931095
2-[3-(dimethylamino)propylamino]-1-thiophen-3-ylethanol
CID 106435161
1-(2-aminobutyl)-3-(3,5-dichlorophenyl)urea
CID 107654102
N-(3-chlorophenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 28583672
1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea
CID 23567265
1-(3,5-dichlorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709984

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea (CID 23567498) is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea is CN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea?
The InChIKey is OSNKKXHLSOOOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4OS/c1-32(2)12-3-10-29-11-8-21(19-4-6-20(7-5-19)22-9-13-34-18-22)17-30-26(33)31-25-15-23(27)14-24(28)16-25/h4-7,9,13-16,18,21,29H,3,8,10-12,17H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea has a molecular weight of 519.54 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea is sourced from PubChem (CID 23567498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).