(4-acetyl-3-bromophenyl)thiourea

C9H9BrN2OS — CID 169358240

IUPAC(4-acetyl-3-bromophenyl)thiourea
SMILESCC(=O)c1ccc(NC(N)=S)cc1Br
InChIInChI=1S/C9H9BrN2OS/c1-5(13)7-3-2-6(4-8(7)10)12-9(11)14/h2-4H,1H3,(H3,11,12,14)
InChIKeyGXIDPPZGUHIGGV-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.31
Rot. Bonds2

About (4-acetyl-3-bromophenyl)thiourea

(4-acetyl-3-bromophenyl)thiourea (PubChem CID 169358240) has the molecular formula C9H9BrN2OS and a molecular weight of 273.16 g/mol. Its IUPAC name is (4-acetyl-3-bromophenyl)thiourea.

Molecular Properties

Compound Name(4-acetyl-3-bromophenyl)thiourea
PubChem CID169358240
Molecular FormulaC9H9BrN2OS
Molecular Weight273.16 g/mol
Exact Mass271.96
IUPAC Name(4-acetyl-3-bromophenyl)thiourea
SMILESCC(=O)c1ccc(NC(N)=S)cc1Br
InChIInChI=1S/C9H9BrN2OS/c1-5(13)7-3-2-6(4-8(7)10)12-9(11)14/h2-4H,1H3,(H3,11,12,14)
InChIKeyGXIDPPZGUHIGGV-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea
CID 123523259
(3-amino-4-bromophenyl)thiourea
CID 91875495
(5-acetyl-2-bromophenyl)thiourea
CID 169359829
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide
CID 169358569
5-[(2-bromo-4-chlorobenzoyl)amino]-2-chlorobenzamide
CID 103763706
N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
CID 112736128
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
N-(4-acetylphenyl)-2-bromo-4-chlorobenzamide
CID 103763178
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
N-(3-amino-4-methylphenyl)-2,4-dibromobenzamide
CID 107937331

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-bromophenyl)thiourea?
The IUPAC name of (4-acetyl-3-bromophenyl)thiourea (CID 169358240) is (4-acetyl-3-bromophenyl)thiourea.
What is the SMILES notation for (4-acetyl-3-bromophenyl)thiourea?
The canonical SMILES for (4-acetyl-3-bromophenyl)thiourea is CC(=O)c1ccc(NC(N)=S)cc1Br.
What is the InChIKey of (4-acetyl-3-bromophenyl)thiourea?
The InChIKey is GXIDPPZGUHIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2OS/c1-5(13)7-3-2-6(4-8(7)10)12-9(11)14/h2-4H,1H3,(H3,11,12,14).
What are the key properties of (4-acetyl-3-bromophenyl)thiourea?
(4-acetyl-3-bromophenyl)thiourea has a molecular weight of 273.16 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-bromophenyl)thiourea is sourced from PubChem (CID 169358240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).