N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide

C17H12BrN3OS — CID 1315454

IUPACN-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cn1)c1ccc2ccccc2c1
InChIInChI=1S/C17H12BrN3OS/c18-14-7-8-15(19-10-14)20-17(23)21-16(22)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,19,20,21,22,23)
InChIKeyMKJYUYRNXOFWEG-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.12
Rot. Bonds2

About N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide

N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide (PubChem CID 1315454) has the molecular formula C17H12BrN3OS and a molecular weight of 386.27 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide
PubChem CID1315454
Molecular FormulaC17H12BrN3OS
Molecular Weight386.27 g/mol
Exact Mass384.99
IUPAC NameN-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cn1)c1ccc2ccccc2c1
InChIInChI=1S/C17H12BrN3OS/c18-14-7-8-15(19-10-14)20-17(23)21-16(22)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,19,20,21,22,23)
InChIKeyMKJYUYRNXOFWEG-UHFFFAOYSA-N
XLogP4.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide
CID 1346272
N-(5-iodo-2-pyridinyl)naphthalene-2-carboxamide
CID 60674580
N-[(4-bromophenyl)carbamoyl]naphthalene-2-carboxamide
CID 980589
3-bromo-N-(5-bromo-2-pyridinyl)-4-methoxybenzamide
CID 23935414
3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
CID 4504032
2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
CID 28687471
2-bromo-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 1335961
6-bromo-N-(4-bromo-2-pyridinyl)naphthalene-2-carboxamide
CID 102820628
4-amino-N-(5-bromo-2-pyridinyl)-3-hydroxybenzamide
CID 107073952
N-(5-bromo-2-pyridinyl)-4-hydroxy-3-methylbenzamide
CID 103956611
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847
4-bromo-N-(5-bromo-2-pyridinyl)-3-methoxynaphthalene-2-carboxamide
CID 3654451

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide (CID 1315454) is N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide is O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc2ccccc2c1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is MKJYUYRNXOFWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3OS/c18-14-7-8-15(19-10-14)20-17(23)21-16(22)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,19,20,21,22,23).
What are the key properties of N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide?
N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 386.27 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 1315454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).