N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide

C17H17NOS2 — CID 27889252

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C17H17NOS2/c1-12-5-2-3-8-15(12)16(19)18-14-7-4-6-13(11-14)17-20-9-10-21-17/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyPUKLAGYPYBWISW-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.73
Rot. Bonds3

About N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide (PubChem CID 27889252) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
PubChem CID27889252
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C17H17NOS2/c1-12-5-2-3-8-15(12)16(19)18-14-7-4-6-13(11-14)17-20-9-10-21-17/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyPUKLAGYPYBWISW-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
CID 51580161
N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide
CID 35852244
N-[3-(1,3-dithiolan-2-yl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 34441538
N-[3-(1,3-dithian-2-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 27843051
N-[3-(1,3-dithiolan-2-yl)phenyl]quinoline-5-carboxamide
CID 26032711
2-methyl-N-[3-(4-oxo-3-phenyl-1,3-thiazolidin-2-yl)phenyl]benzamide
CID 42804082
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
N-[3-(cyclopropanecarbonylamino)phenyl]-2-methylbenzamide
CID 39991684
N-[3-(1,3-dithiolan-2-yl)phenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 55607065
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 27889138
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 27842518

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide (CID 27889252) is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide?
The InChIKey is PUKLAGYPYBWISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-12-5-2-3-8-15(12)16(19)18-14-7-4-6-13(11-14)17-20-9-10-21-17/h2-8,11,17H,9-10H2,1H3,(H,18,19).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide has a molecular weight of 315.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 27889252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).