1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea

C13H11BrN4OS — CID 5043527

IUPAC1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)c1ccncc1
InChIInChI=1S/C13H11BrN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-8H,(H,17,19)(H2,16,18,20)
InChIKeyBALJHVIJEGIHDB-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.48
Rot. Bonds2

About 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea

1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea (PubChem CID 5043527) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
PubChem CID5043527
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC Name1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)c1ccncc1
InChIInChI=1S/C13H11BrN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-8H,(H,17,19)(H2,16,18,20)
InChIKeyBALJHVIJEGIHDB-UHFFFAOYSA-N
XLogP2.48
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.48
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

4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 3758320
N-[4-(4-bromophenyl)sulfanylphenyl]pyridine-4-carboxamide
CID 18270594
1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 18708934
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-(4-bromophenyl)thiourea
CID 143729295
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
methyl N-(pyridine-4-carbonylamino)carbamodithioate
CID 3000602
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea (CID 5043527) is 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccc(Br)cc1)c1ccncc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea?
The InChIKey is BALJHVIJEGIHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-8H,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea?
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea has a molecular weight of 351.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea is sourced from PubChem (CID 5043527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).