1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea

C24H32ClN3OS — CID 4243872

IUPAC1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C24H32ClN3OS/c1-18-15-19(2)23(20(3)16-18)26-24(30)28(17-21-5-7-22(25)8-6-21)10-4-9-27-11-13-29-14-12-27/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,26,30)
InChIKeyGTHMKDZVAMNAEN-UHFFFAOYSA-N
MW446.06 g/mol
LogP5.19
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea

1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4243872) has the molecular formula C24H32ClN3OS and a molecular weight of 446.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4243872
Molecular FormulaC24H32ClN3OS
Molecular Weight446.06 g/mol
Exact Mass445.20
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C24H32ClN3OS/c1-18-15-19(2)23(20(3)16-18)26-24(30)28(17-21-5-7-22(25)8-6-21)10-4-9-27-11-13-29-14-12-27/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,26,30)
InChIKeyGTHMKDZVAMNAEN-UHFFFAOYSA-N
XLogP5.19
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4110122
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4088328
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
CID 4049600
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4674648
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065822
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 4243872) is 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is GTHMKDZVAMNAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3OS/c1-18-15-19(2)23(20(3)16-18)26-24(30)28(17-21-5-7-22(25)8-6-21)10-4-9-27-11-13-29-14-12-27/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,26,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 446.06 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4243872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).