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

C15H13BrN2OS2 — CID 107798777

IUPACN-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C15H13BrN2OS2/c1-21-13-5-3-2-4-11(13)15(19)18-12-8-9(16)6-7-10(12)14(17)20/h2-8H,1H3,(H2,17,20)(H,18,19)
InChIKeyNEFCLQGSJXIFHJ-UHFFFAOYSA-N
MW381.32 g/mol
LogP4.06
Rot. Bonds4

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

N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide (PubChem CID 107798777) has the molecular formula C15H13BrN2OS2 and a molecular weight of 381.32 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
PubChem CID107798777
Molecular FormulaC15H13BrN2OS2
Molecular Weight381.32 g/mol
Exact Mass379.97
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C15H13BrN2OS2/c1-21-13-5-3-2-4-11(13)15(19)18-12-8-9(16)6-7-10(12)14(17)20/h2-8H,1H3,(H2,17,20)(H,18,19)
InChIKeyNEFCLQGSJXIFHJ-UHFFFAOYSA-N
XLogP4.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.06
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-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylbenzamide
CID 104880187
N-(4-bromo-2-ethylphenyl)-2-methylsulfanylbenzamide
CID 81035804
N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
CID 107798763
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
2,5-dibromo-N-(2-carbamothioylphenyl)benzamide
CID 114369521
N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
CID 107798592
5-bromo-N-(2-carbamothioylphenyl)-2-chlorobenzamide
CID 43378988
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
CID 107798891
N-(5-bromo-2-carbamothioylphenyl)-4-chloro-2-hydroxybenzamide
CID 107798593

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide (CID 107798777) is N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide?
The InChIKey is NEFCLQGSJXIFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS2/c1-21-13-5-3-2-4-11(13)15(19)18-12-8-9(16)6-7-10(12)14(17)20/h2-8H,1H3,(H2,17,20)(H,18,19).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide?
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide has a molecular weight of 381.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 107798777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).