1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea

C17H18BrN3OS2 — CID 4040228

IUPAC1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H18BrN3OS2/c1-12-9-14(18)7-8-15(12)24-11-16(22)20-21-17(23)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyBLNWYJHZDLWPNA-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.55
Rot. Bonds5

About 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea

1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea (PubChem CID 4040228) has the molecular formula C17H18BrN3OS2 and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
PubChem CID4040228
Molecular FormulaC17H18BrN3OS2
Molecular Weight424.39 g/mol
Exact Mass423.01
IUPAC Name1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H18BrN3OS2/c1-12-9-14(18)7-8-15(12)24-11-16(22)20-21-17(23)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyBLNWYJHZDLWPNA-UHFFFAOYSA-N
XLogP3.55
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.55
H-Bond Donors ≤ 53
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

1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea
CID 9425519
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide
CID 4808652
N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117432
2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021035
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide
CID 55856136
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 34143404

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea (CID 4040228) is 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea is Cc1cc(Br)ccc1SCC(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea?
The InChIKey is BLNWYJHZDLWPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS2/c1-12-9-14(18)7-8-15(12)24-11-16(22)20-21-17(23)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea?
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea has a molecular weight of 424.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 4040228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).