3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C24H33ClN4OS — CID 4088328

IUPAC3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(N(C)C)cc2)c(Cl)c1
InChIInChI=1S/C24H33ClN4OS/c1-19-5-10-23(22(25)17-19)26-24(31)29(12-4-11-28-13-15-30-16-14-28)18-20-6-8-21(9-7-20)27(2)3/h5-10,17H,4,11-16,18H2,1-3H3,(H,26,31)
InChIKeyLDJDHRIGUMBISS-UHFFFAOYSA-N
MW461.08 g/mol
LogP4.64
Rot. Bonds8

About 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4088328) has the molecular formula C24H33ClN4OS and a molecular weight of 461.08 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4088328
Molecular FormulaC24H33ClN4OS
Molecular Weight461.08 g/mol
Exact Mass460.21
IUPAC Name3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(N(C)C)cc2)c(Cl)c1
InChIInChI=1S/C24H33ClN4OS/c1-19-5-10-23(22(25)17-19)26-24(31)29(12-4-11-28-13-15-30-16-14-28)18-20-6-8-21(9-7-20)27(2)3/h5-10,17H,4,11-16,18H2,1-3H3,(H,26,31)
InChIKeyLDJDHRIGUMBISS-UHFFFAOYSA-N
XLogP4.64
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.08
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4110122
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 4154052
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 4088328) is 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(N(C)C)cc2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is LDJDHRIGUMBISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4OS/c1-19-5-10-23(22(25)17-19)26-24(31)29(12-4-11-28-13-15-30-16-14-28)18-20-6-8-21(9-7-20)27(2)3/h5-10,17H,4,11-16,18H2,1-3H3,(H,26,31).
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 461.08 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4088328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).