1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea

C16H20Cl2N4O2S — CID 87726708

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea
SMILESCN(C)CCOCc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H20Cl2N4O2S/c1-22(2)5-6-24-9-12-10-25-16(20-12)21-15(23)19-8-11-3-4-13(17)14(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,19,20,21,23)
InChIKeyRBSQSSXJCMDTJE-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.85
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea (PubChem CID 87726708) has the molecular formula C16H20Cl2N4O2S and a molecular weight of 403.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea
PubChem CID87726708
Molecular FormulaC16H20Cl2N4O2S
Molecular Weight403.34 g/mol
Exact Mass402.07
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea
SMILESCN(C)CCOCc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H20Cl2N4O2S/c1-22(2)5-6-24-9-12-10-25-16(20-12)21-15(23)19-8-11-3-4-13(17)14(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,19,20,21,23)
InChIKeyRBSQSSXJCMDTJE-UHFFFAOYSA-N
XLogP3.85
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
CID 87756290
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
CID 25050874
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25051530
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea
CID 87718501
1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
CID 87736854
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87171934
2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
CID 91359209
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25052048
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 25205329
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 91212756

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea (CID 87726708) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea is CN(C)CCOCc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is RBSQSSXJCMDTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O2S/c1-22(2)5-6-24-9-12-10-25-16(20-12)21-15(23)19-8-11-3-4-13(17)14(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 403.34 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87726708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).