1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride

C19H21ClN3O2S- — CID 53351041

IUPAC1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride
SMILESCC(=O)c1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1.[Cl-]
InChIInChI=1S/C19H21N3O2S.ClH/c1-14(23)15-2-4-16(5-3-15)20-19(25)21-17-6-8-18(9-7-17)22-10-12-24-13-11-22;/h2-9H,10-13H2,1H3,(H2,20,21,25);1H/p-1
InChIKeyXBAMBGKTHFJLRX-UHFFFAOYSA-M
MW390.92 g/mol
LogP0.54
Rot. Bonds4

About 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride

1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride (PubChem CID 53351041) has the molecular formula C19H21ClN3O2S- and a molecular weight of 390.92 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride
PubChem CID53351041
Molecular FormulaC19H21ClN3O2S-
Molecular Weight390.92 g/mol
Exact Mass390.10
IUPAC Name1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride
SMILESCC(=O)c1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1.[Cl-]
InChIInChI=1S/C19H21N3O2S.ClH/c1-14(23)15-2-4-16(5-3-15)20-19(25)21-17-6-8-18(9-7-17)22-10-12-24-13-11-22;/h2-9H,10-13H2,1H3,(H2,20,21,25);1H/p-1
InChIKeyXBAMBGKTHFJLRX-UHFFFAOYSA-M
XLogP0.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-(4-acetylphenyl)-3-morpholin-4-ylthiourea
CID 17282119
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
N-(4-acetylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108956184
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
N,N-dimethyl-4-[(4-morpholin-4-ylbenzoyl)amino]benzamide
CID 70703870
1-(2-fluorophenyl)-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625478
3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1421804
1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one
CID 2953290

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride?
The IUPAC name of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride (CID 53351041) is 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride?
The canonical SMILES for 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride is CC(=O)c1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1.[Cl-].
What is the InChIKey of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride?
The InChIKey is XBAMBGKTHFJLRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N3O2S.ClH/c1-14(23)15-2-4-16(5-3-15)20-19(25)21-17-6-8-18(9-7-17)22-10-12-24-13-11-22;/h2-9H,10-13H2,1H3,(H2,20,21,25);1H/p-1.
What are the key properties of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride?
1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride has a molecular weight of 390.92 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride is sourced from PubChem (CID 53351041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).