1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea

C14H13BrN4OS — CID 7977781

IUPAC1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C14H13BrN4OS/c15-12-6-11(8-16-9-12)13(20)18-19-14(21)17-7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H,18,20)(H2,17,19,21)
InChIKeyUVJFOSZPZZPFFM-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.15
Rot. Bonds3

About 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea

1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea (PubChem CID 7977781) has the molecular formula C14H13BrN4OS and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea
PubChem CID7977781
Molecular FormulaC14H13BrN4OS
Molecular Weight365.26 g/mol
Exact Mass364.00
IUPAC Name1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C14H13BrN4OS/c15-12-6-11(8-16-9-12)13(20)18-19-14(21)17-7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H,18,20)(H2,17,19,21)
InChIKeyUVJFOSZPZZPFFM-UHFFFAOYSA-N
XLogP2.15
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.15
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'}

Analyze 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea 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

N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
CID 26837626
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
1-benzyl-3-[[4-(ethylsulfamoyl)benzoyl]amino]thiourea
CID 35785840
1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
CID 2110623
5-bromo-N-[[2-(methoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 32602395
5-bromo-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]pyridine-3-carboxamide
CID 99873826
5-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 24632147
2-[(5-bromopyridine-3-carbonyl)amino]benzoic acid
CID 805036
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-bromopyridine-3-carboxamide
CID 8943431
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea (CID 7977781) is 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1cncc(Br)c1.
What is the InChIKey of 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea?
The InChIKey is UVJFOSZPZZPFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS/c15-12-6-11(8-16-9-12)13(20)18-19-14(21)17-7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea?
1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea has a molecular weight of 365.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 7977781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).