N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide

C16H11N3OS — CID 107794528

IUPACN-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H11N3OS/c1-10-2-5-14(21)7-15(10)16(20)19-13-4-3-11(8-17)12(6-13)9-18/h2-7,21H,1H3,(H,19,20)
InChIKeyDOGIJQAMIILRFC-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.28
Rot. Bonds2

About N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide

N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107794528) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide
PubChem CID107794528
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC NameN-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H11N3OS/c1-10-2-5-14(21)7-15(10)16(20)19-13-4-3-11(8-17)12(6-13)9-18/h2-7,21H,1H3,(H,19,20)
InChIKeyDOGIJQAMIILRFC-UHFFFAOYSA-N
XLogP3.28
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide
CID 107794539
5-amino-N-(3,4-dicyanophenyl)-2-methylbenzamide
CID 107786844
N-(4-cyanophenyl)-2-methyl-5-sulfanylbenzamide
CID 107021185
N-(3,4-dicyanophenyl)-4-methylthiophene-3-carboxamide
CID 103944405
N-(4-iodophenyl)-2-methyl-5-sulfanylbenzamide
CID 107022114
2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide
CID 107786827
N-(3-chloro-4-methoxyphenyl)-2-methyl-5-sulfanylbenzamide
CID 107019946
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylbenzamide
CID 62318012
N-(3,4-dicyanophenyl)acetamide
CID 12938829
1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea
CID 166823023
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742
2-amino-5-chloro-N-(3,4-dicyanophenyl)benzamide
CID 107786836

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide (CID 107794528) is N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is DOGIJQAMIILRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c1-10-2-5-14(21)7-15(10)16(20)19-13-4-3-11(8-17)12(6-13)9-18/h2-7,21H,1H3,(H,19,20).
What are the key properties of N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide?
N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 293.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107794528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).