N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide

C15H12BrFN2OS — CID 82695396

IUPACN-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C15H12BrFN2OS/c1-8-2-4-12(17)10(6-8)15(20)19-13-5-3-9(16)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyVBQOMTVTNWBBRQ-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.78
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide

N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide (PubChem CID 82695396) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
PubChem CID82695396
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C15H12BrFN2OS/c1-8-2-4-12(17)10(6-8)15(20)19-13-5-3-9(16)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyVBQOMTVTNWBBRQ-UHFFFAOYSA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.78
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

2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
CID 82683771
N-(2-carbamothioyl-4-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 82683459
5-bromo-N-(2-carbamothioyl-3-methylphenyl)-2-fluorobenzamide
CID 107805652
N-(5-bromo-2-fluorophenyl)-2-hydrazinyl-5-methylbenzamide
CID 62513483
N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
CID 107798592
N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
CID 82695357
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827
N-(5-carbamothioyl-2-methylphenyl)-2-fluoro-5-methylbenzamide
CID 62515366
N-(5-bromo-2-methoxyphenyl)-2-fluoro-5-methylbenzamide
CID 62515870
5-bromo-2-fluoro-N-(2-fluoro-4-hydroxyphenyl)benzamide
CID 64793128
3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide
CID 82693792
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide (CID 82695396) is N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)Nc2ccc(Br)cc2C(N)=S)c1.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide?
The InChIKey is VBQOMTVTNWBBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c1-8-2-4-12(17)10(6-8)15(20)19-13-5-3-9(16)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide?
N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide has a molecular weight of 367.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 82695396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).