4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide

C16H15BrN2OS — CID 62310631

IUPAC4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H15BrN2OS/c1-10-8-13(17)6-7-14(10)16(20)19-9-11-2-4-12(5-3-11)15(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)
InChIKeySYXYVQVDWBJSTI-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.32
Rot. Bonds4

About 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide

4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide (PubChem CID 62310631) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide
PubChem CID62310631
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H15BrN2OS/c1-10-8-13(17)6-7-14(10)16(20)19-9-11-2-4-12(5-3-11)15(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)
InChIKeySYXYVQVDWBJSTI-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.32
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

4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720
4-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylbenzamide
CID 55826122
4-bromo-2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55851395
2-bromo-N-[(4-carbamothioylphenyl)methyl]-5-fluorobenzamide
CID 62309631
4-bromo-N-[[4-(butanoylamino)phenyl]methyl]-2-methylbenzamide
CID 55849221
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801548
5-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methylbenzamide
CID 107231263
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 47291588
4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-methylbenzamide
CID 103867255
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide
CID 114559257

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide (CID 62310631) is 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide?
The InChIKey is SYXYVQVDWBJSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-10-8-13(17)6-7-14(10)16(20)19-9-11-2-4-12(5-3-11)15(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide?
4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide has a molecular weight of 363.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 62310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).