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

C15H12BrClN2OS — CID 107798763

IUPACN-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1Cl
InChIInChI=1S/C15H12BrClN2OS/c1-8-3-2-4-11(13(8)17)15(20)19-12-7-9(16)5-6-10(12)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyIQRBFCMVUAKBRG-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.30
Rot. Bonds3

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

N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide (PubChem CID 107798763) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
PubChem CID107798763
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1Cl
InChIInChI=1S/C15H12BrClN2OS/c1-8-3-2-4-11(13(8)17)15(20)19-12-7-9(16)5-6-10(12)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyIQRBFCMVUAKBRG-UHFFFAOYSA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 54.30
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)-3-methylbenzamide
CID 107798708
N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
CID 107798777
N-(5-bromo-2-carbamothioylphenyl)-4-chloro-2-hydroxybenzamide
CID 107798593
5-bromo-N-(2-carbamothioylphenyl)-2-chlorobenzamide
CID 43378988
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(5-bromo-2-carbamothioylphenyl)-2-(2-methylphenyl)acetamide
CID 107798725
N-(5-bromo-2-chlorophenyl)-2-fluoro-3-methylbenzamide
CID 80711881
4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide
CID 114903416
2,5-dibromo-N-(2-carbamothioylphenyl)benzamide
CID 114369521
2-amino-N-(5-bromo-2-methylphenyl)-3-methylbenzamide
CID 43805804

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide (CID 107798763) is N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide is Cc1cccc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1Cl.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide?
The InChIKey is IQRBFCMVUAKBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c1-8-3-2-4-11(13(8)17)15(20)19-12-7-9(16)5-6-10(12)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide?
N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide has a molecular weight of 383.70 g/mol, XLogP of 4.30, 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-chloro-3-methylbenzamide is sourced from PubChem (CID 107798763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).