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

C21H24Cl3N3OS — CID 3628977

IUPAC1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H24Cl3N3OS/c22-17-4-1-3-16(13-17)15-27(8-2-7-26-9-11-28-12-10-26)21(29)25-18-5-6-19(23)20(24)14-18/h1,3-6,13-14H,2,7-12,15H2,(H,25,29)
InChIKeyIMZPNKNECZOANV-UHFFFAOYSA-N
MW472.87 g/mol
LogP5.57
Rot. Bonds7

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

1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3628977) has the molecular formula C21H24Cl3N3OS and a molecular weight of 472.87 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3628977
Molecular FormulaC21H24Cl3N3OS
Molecular Weight472.87 g/mol
Exact Mass471.07
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H24Cl3N3OS/c22-17-4-1-3-16(13-17)15-27(8-2-7-26-9-11-28-12-10-26)21(29)25-18-5-6-19(23)20(24)14-18/h1,3-6,13-14H,2,7-12,15H2,(H,25,29)
InChIKeyIMZPNKNECZOANV-UHFFFAOYSA-N
XLogP5.57
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.87
LogP ≤ 55.57
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
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 17042756
3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 4184098
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 3628977) is 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is IMZPNKNECZOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N3OS/c22-17-4-1-3-16(13-17)15-27(8-2-7-26-9-11-28-12-10-26)21(29)25-18-5-6-19(23)20(24)14-18/h1,3-6,13-14H,2,7-12,15H2,(H,25,29).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 472.87 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3628977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).