1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea

C24H32ClN3OS — CID 87521783

IUPAC1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea
SMILESC=CCCNCCCCCCOc1ccc(N(C)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H32ClN3OS/c1-3-4-17-26-18-7-5-6-8-19-29-23-15-13-22(14-16-23)28(2)24(30)27-21-11-9-20(25)10-12-21/h3,9-16,26H,1,4-8,17-19H2,2H3,(H,27,30)
InChIKeyKCAQROJFZGLZQP-UHFFFAOYSA-N
MW446.06 g/mol
LogP6.28
Rot. Bonds13

About 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea

1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea (PubChem CID 87521783) has the molecular formula C24H32ClN3OS and a molecular weight of 446.06 g/mol. Its IUPAC name is 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea
PubChem CID87521783
Molecular FormulaC24H32ClN3OS
Molecular Weight446.06 g/mol
Exact Mass445.20
IUPAC Name1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea
SMILESC=CCCNCCCCCCOc1ccc(N(C)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H32ClN3OS/c1-3-4-17-26-18-7-5-6-8-19-29-23-15-13-22(14-16-23)28(2)24(30)27-21-11-9-20(25)10-12-21/h3,9-16,26H,1,4-8,17-19H2,2H3,(H,27,30)
InChIKeyKCAQROJFZGLZQP-UHFFFAOYSA-N
XLogP6.28
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
CID 23446596
5-(4-chlorophenoxy)-N-propylpentan-1-amine
CID 62454599
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
N-(4-heptoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 54818376
N-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355
N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
CID 82104298
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
4-chloro-N-[4-[[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]-N-methylbenzamide
CID 60577621
1-N-[2-(4-chlorophenoxy)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 82096386
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea?
The IUPAC name of 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea (CID 87521783) is 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea is C=CCCNCCCCCCOc1ccc(N(C)C(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea?
The InChIKey is KCAQROJFZGLZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3OS/c1-3-4-17-26-18-7-5-6-8-19-29-23-15-13-22(14-16-23)28(2)24(30)27-21-11-9-20(25)10-12-21/h3,9-16,26H,1,4-8,17-19H2,2H3,(H,27,30).
What are the key properties of 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea?
1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea has a molecular weight of 446.06 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea is sourced from PubChem (CID 87521783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).