1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea

C23H30ClN3OS — CID 4049600

IUPAC1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(CCCN1CCOCC1)Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H30ClN3OS/c1-19(21-6-3-2-4-7-21)25-23(29)27(18-20-8-10-22(24)11-9-20)13-5-12-26-14-16-28-17-15-26/h2-4,6-11,19H,5,12-18H2,1H3,(H,25,29)
InChIKeyYIYZZJGGRNXDMX-UHFFFAOYSA-N
MW432.03 g/mol
LogP4.50
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea

1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea (PubChem CID 4049600) has the molecular formula C23H30ClN3OS and a molecular weight of 432.03 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
PubChem CID4049600
Molecular FormulaC23H30ClN3OS
Molecular Weight432.03 g/mol
Exact Mass431.18
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(CCCN1CCOCC1)Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H30ClN3OS/c1-19(21-6-3-2-4-7-21)25-23(29)27(18-20-8-10-22(24)11-9-20)13-5-12-26-14-16-28-17-15-26/h2-4,6-11,19H,5,12-18H2,1H3,(H,25,29)
InChIKeyYIYZZJGGRNXDMX-UHFFFAOYSA-N
XLogP4.50
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 54.50
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

3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065822
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 29039412
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3399860

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea (CID 4049600) is 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea is CC(NC(=S)N(CCCN1CCOCC1)Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea?
The InChIKey is YIYZZJGGRNXDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3OS/c1-19(21-6-3-2-4-7-21)25-23(29)27(18-20-8-10-22(24)11-9-20)13-5-12-26-14-16-28-17-15-26/h2-4,6-11,19H,5,12-18H2,1H3,(H,25,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea?
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea has a molecular weight of 432.03 g/mol, XLogP of 4.50, 8 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-(1-phenylethyl)thiourea is sourced from PubChem (CID 4049600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).