3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea

C17H17Cl2N3OS2 — CID 2523245

IUPAC3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea
SMILESCN(NC(=O)CSc1cc(Cl)ccc1Cl)C(=S)NCc1ccccc1
InChIInChI=1S/C17H17Cl2N3OS2/c1-22(17(24)20-10-12-5-3-2-4-6-12)21-16(23)11-25-15-9-13(18)7-8-14(15)19/h2-9H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyQZNGKTCONBBNKX-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.12
Rot. Bonds5

About 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea

3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea (PubChem CID 2523245) has the molecular formula C17H17Cl2N3OS2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea
PubChem CID2523245
Molecular FormulaC17H17Cl2N3OS2
Molecular Weight414.38 g/mol
Exact Mass413.02
IUPAC Name3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea
SMILESCN(NC(=O)CSc1cc(Cl)ccc1Cl)C(=S)NCc1ccccc1
InChIInChI=1S/C17H17Cl2N3OS2/c1-22(17(24)20-10-12-5-3-2-4-6-12)21-16(23)11-25-15-9-13(18)7-8-14(15)19/h2-9H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyQZNGKTCONBBNKX-UHFFFAOYSA-N
XLogP4.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
N-[(3-acetamidophenyl)methyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 55688771
2-(2,5-dichlorophenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7870470
2-(2-amino-4-chlorophenyl)sulfanyl-N-benzylacetamide
CID 28973867
2-(2,5-dichlorophenyl)sulfanyl-N-phenylmethoxyacetamide
CID 60627025
2-(2,5-dichlorophenyl)sulfanyl-N-[(2S)-2-hydroxypropyl]acetamide
CID 83029637
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid
CID 106107365
N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide
CID 14221143
2-(2,5-dichlorophenyl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 7935234
3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea
CID 7979047
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701760

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea (CID 2523245) is 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea is CN(NC(=O)CSc1cc(Cl)ccc1Cl)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea?
The InChIKey is QZNGKTCONBBNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS2/c1-22(17(24)20-10-12-5-3-2-4-6-12)21-16(23)11-25-15-9-13(18)7-8-14(15)19/h2-9H,10-11H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea?
3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea has a molecular weight of 414.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea is sourced from PubChem (CID 2523245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).