N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide

C14H10BrFN2OS — CID 107798721

IUPACN-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C14H10BrFN2OS/c15-8-5-6-10(13(17)20)12(7-8)18-14(19)9-3-1-2-4-11(9)16/h1-7H,(H2,17,20)(H,18,19)
InChIKeyJWJMLTYWCPNDBT-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.47
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide

N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide (PubChem CID 107798721) has the molecular formula C14H10BrFN2OS and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
PubChem CID107798721
Molecular FormulaC14H10BrFN2OS
Molecular Weight353.22 g/mol
Exact Mass351.97
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C14H10BrFN2OS/c15-8-5-6-10(13(17)20)12(7-8)18-14(19)9-3-1-2-4-11(9)16/h1-7H,(H2,17,20)(H,18,19)
InChIKeyJWJMLTYWCPNDBT-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.47
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

N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
CID 107798592
1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
CID 107798891
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
CID 107798777
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
2,5-dibromo-N-(2-carbamothioylphenyl)benzamide
CID 114369521
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
N-(5-bromo-2-carbamothioylphenyl)-4-chloro-2-hydroxybenzamide
CID 107798593
N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
CID 107798763
5-bromo-N-(2-carbamothioylphenyl)-2-chlorobenzamide
CID 43378988
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
5-bromo-2-fluoro-N-(2-fluorophenyl)benzamide
CID 24699182
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide (CID 107798721) is N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide is NC(=S)c1ccc(Br)cc1NC(=O)c1ccccc1F.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide?
The InChIKey is JWJMLTYWCPNDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2OS/c15-8-5-6-10(13(17)20)12(7-8)18-14(19)9-3-1-2-4-11(9)16/h1-7H,(H2,17,20)(H,18,19).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide?
N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide has a molecular weight of 353.22 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 107798721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).