1-acetamido-3-(4-bromophenyl)thiourea

C9H10BrN3OS — CID 17372213

IUPAC1-acetamido-3-(4-bromophenyl)thiourea
SMILESCC(=O)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3OS/c1-6(14)12-13-9(15)11-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15)
InChIKeyQYFSQKZQXVHFNY-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.79
Rot. Bonds1

About 1-acetamido-3-(4-bromophenyl)thiourea

1-acetamido-3-(4-bromophenyl)thiourea (PubChem CID 17372213) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-acetamido-3-(4-bromophenyl)thiourea.

Molecular Properties

Compound Name1-acetamido-3-(4-bromophenyl)thiourea
PubChem CID17372213
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name1-acetamido-3-(4-bromophenyl)thiourea
SMILESCC(=O)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3OS/c1-6(14)12-13-9(15)11-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15)
InChIKeyQYFSQKZQXVHFNY-UHFFFAOYSA-N
XLogP1.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-(4-bromophenyl)thiourea?
The IUPAC name of 1-acetamido-3-(4-bromophenyl)thiourea (CID 17372213) is 1-acetamido-3-(4-bromophenyl)thiourea.
What is the SMILES notation for 1-acetamido-3-(4-bromophenyl)thiourea?
The canonical SMILES for 1-acetamido-3-(4-bromophenyl)thiourea is CC(=O)NNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-acetamido-3-(4-bromophenyl)thiourea?
The InChIKey is QYFSQKZQXVHFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c1-6(14)12-13-9(15)11-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15).
What are the key properties of 1-acetamido-3-(4-bromophenyl)thiourea?
1-acetamido-3-(4-bromophenyl)thiourea has a molecular weight of 288.17 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-(4-bromophenyl)thiourea is sourced from PubChem (CID 17372213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).