N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide

C15H13BrN2OS — CID 107798708

IUPACN-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C15H13BrN2OS/c1-9-3-2-4-10(7-9)15(19)18-13-8-11(16)5-6-12(13)14(17)20/h2-8H,1H3,(H2,17,20)(H,18,19)
InChIKeyOTPCDEMFYPRMSR-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.64
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide

N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide (PubChem CID 107798708) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
PubChem CID107798708
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C15H13BrN2OS/c1-9-3-2-4-10(7-9)15(19)18-13-8-11(16)5-6-12(13)14(17)20/h2-8H,1H3,(H2,17,20)(H,18,19)
InChIKeyOTPCDEMFYPRMSR-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.64
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

3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
CID 107798866
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
CID 107798763
N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
CID 107798702
3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
CID 104851591
N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide
CID 107798815
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
CID 107798777
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide (CID 107798708) is N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide?
The InChIKey is OTPCDEMFYPRMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-9-3-2-4-10(7-9)15(19)18-13-8-11(16)5-6-12(13)14(17)20/h2-8H,1H3,(H2,17,20)(H,18,19).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide?
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide has a molecular weight of 349.25 g/mol, XLogP of 3.64, 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)-3-methylbenzamide is sourced from PubChem (CID 107798708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).