1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea

C21H25N3O2S — CID 43076545

IUPAC1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2ccc(CC(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C21H25N3O2S/c1-15-3-4-16(2)19(13-15)23-21(27)22-18-7-5-17(6-8-18)14-20(25)24-9-11-26-12-10-24/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,27)
InChIKeyHUXALQADLYYTQA-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.51
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea

1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea (PubChem CID 43076545) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
PubChem CID43076545
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2ccc(CC(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C21H25N3O2S/c1-15-3-4-16(2)19(13-15)23-21(27)22-18-7-5-17(6-8-18)14-20(25)24-9-11-26-12-10-24/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,27)
InChIKeyHUXALQADLYYTQA-UHFFFAOYSA-N
XLogP3.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
CID 43076552
1-(3-ethoxypropyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
CID 43076539
5-amino-2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 120620954
2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]butanamide
CID 46455504
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
1-[[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120549290
4-amino-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pentanamide
CID 120559975
4-amino-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 119712469
1-amino-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]cyclohexane-1-carboxamide
CID 119283363
2-amino-2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pentanamide
CID 119712509
2-(4-methylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 110712382

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea (CID 43076545) is 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea is Cc1ccc(C)c(NC(=S)Nc2ccc(CC(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea?
The InChIKey is HUXALQADLYYTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15-3-4-16(2)19(13-15)23-21(27)22-18-7-5-17(6-8-18)14-20(25)24-9-11-26-12-10-24/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea?
1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea has a molecular weight of 383.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea is sourced from PubChem (CID 43076545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).