4-methyl-N-phenyldithiolane-4-carboxamide

C11H13NOS2 — CID 45111447

IUPAC4-methyl-N-phenyldithiolane-4-carboxamide
SMILESCC1(C(=O)Nc2ccccc2)CSSC1
InChIInChI=1S/C11H13NOS2/c1-11(7-14-15-8-11)10(13)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
InChIKeyOHAOCCPUQSNAJQ-UHFFFAOYSA-N
MW239.37 g/mol
LogP3.03
Rot. Bonds2

About 4-methyl-N-phenyldithiolane-4-carboxamide

4-methyl-N-phenyldithiolane-4-carboxamide (PubChem CID 45111447) has the molecular formula C11H13NOS2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 4-methyl-N-phenyldithiolane-4-carboxamide.

Molecular Properties

Compound Name4-methyl-N-phenyldithiolane-4-carboxamide
PubChem CID45111447
Molecular FormulaC11H13NOS2
Molecular Weight239.37 g/mol
Exact Mass239.04
IUPAC Name4-methyl-N-phenyldithiolane-4-carboxamide
SMILESCC1(C(=O)Nc2ccccc2)CSSC1
InChIInChI=1S/C11H13NOS2/c1-11(7-14-15-8-11)10(13)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
InChIKeyOHAOCCPUQSNAJQ-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 101246835
2,2-dichloro-1-methyl-N-phenylcyclopropane-1-carboxamide
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1-amino-N-phenylcyclopropane-1-carboxamide;hydrochloride
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1-fluoro-N-phenylcyclopropane-1-carboxamide
CID 170914538
2-methyl-N-phenyl-3H-furan-2-carboxamide
CID 21116633
1-chloro-N-phenylcyclopropane-1-carboxamide
CID 130016520
3-methyl-N-(4-phenoxyphenyl)oxetane-3-carboxamide
CID 146022356
1-N-methyl-1-N'-phenylcyclopentane-1,1-dicarboxamide
CID 164543902
1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 54306644
cobalt;N-phenylacetamide
CID 158689050
2,5-dimethyl-N-phenylpyrrole-2-carboxamide
CID 175090602
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenyldithiolane-4-carboxamide?
The IUPAC name of 4-methyl-N-phenyldithiolane-4-carboxamide (CID 45111447) is 4-methyl-N-phenyldithiolane-4-carboxamide.
What is the SMILES notation for 4-methyl-N-phenyldithiolane-4-carboxamide?
The canonical SMILES for 4-methyl-N-phenyldithiolane-4-carboxamide is CC1(C(=O)Nc2ccccc2)CSSC1.
What is the InChIKey of 4-methyl-N-phenyldithiolane-4-carboxamide?
The InChIKey is OHAOCCPUQSNAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c1-11(7-14-15-8-11)10(13)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13).
What are the key properties of 4-methyl-N-phenyldithiolane-4-carboxamide?
4-methyl-N-phenyldithiolane-4-carboxamide has a molecular weight of 239.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenyldithiolane-4-carboxamide is sourced from PubChem (CID 45111447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).