N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide

C14H12BrN3O2S — CID 82695069

IUPACN-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H12BrN3O2S/c1-20-14-9(3-2-6-17-14)13(19)18-11-5-4-8(15)7-10(11)12(16)21/h2-7H,1H3,(H2,16,21)(H,18,19)
InChIKeyFCUHRCMIVIOVPO-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.74
Rot. Bonds4

About N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide

N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide (PubChem CID 82695069) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide
PubChem CID82695069
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H12BrN3O2S/c1-20-14-9(3-2-6-17-14)13(19)18-11-5-4-8(15)7-10(11)12(16)21/h2-7H,1H3,(H2,16,21)(H,18,19)
InChIKeyFCUHRCMIVIOVPO-UHFFFAOYSA-N
XLogP2.74
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide
CID 107789815
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(2-bromophenyl)-2-methoxypyridine-3-carboxamide
CID 55023834
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
2,5-dibromo-N-(2-carbamothioylphenyl)benzamide
CID 114369521
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(2-bromo-5-methylphenyl)-2-methoxypyridine-3-carboxamide
CID 82707201
N-(2-bromo-5-fluorophenyl)-2-methoxypyridine-3-carboxamide
CID 103753597
5-bromo-N-(2-carbamothioylphenyl)-2-chlorobenzamide
CID 43378988
N-(2,4-difluorophenyl)-2-methoxypyridine-3-carboxamide
CID 2819487
N-(2-amino-4,6-dibromophenyl)-2-methoxypyridine-3-carboxamide
CID 62874469
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide (CID 82695069) is N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide?
The InChIKey is FCUHRCMIVIOVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-20-14-9(3-2-6-17-14)13(19)18-11-5-4-8(15)7-10(11)12(16)21/h2-7H,1H3,(H2,16,21)(H,18,19).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide has a molecular weight of 366.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 82695069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).