N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide

C17H16N4OS2 — CID 121238623

IUPACN-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide
SMILESCC(=O)NC(C#N)=C(Sc1ccc(N)cc1)Sc1ccc(N)cc1
InChIInChI=1S/C17H16N4OS2/c1-11(22)21-16(10-18)17(23-14-6-2-12(19)3-7-14)24-15-8-4-13(20)5-9-15/h2-9H,19-20H2,1H3,(H,21,22)
InChIKeyCBSQZORCNVZQAT-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.56
Rot. Bonds5

About N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide

N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide (PubChem CID 121238623) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide.

Molecular Properties

Compound NameN-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide
PubChem CID121238623
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC NameN-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide
SMILESCC(=O)NC(C#N)=C(Sc1ccc(N)cc1)Sc1ccc(N)cc1
InChIInChI=1S/C17H16N4OS2/c1-11(22)21-16(10-18)17(23-14-6-2-12(19)3-7-14)24-15-8-4-13(20)5-9-15/h2-9H,19-20H2,1H3,(H,21,22)
InChIKeyCBSQZORCNVZQAT-UHFFFAOYSA-N
XLogP3.56
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide?
The IUPAC name of N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide (CID 121238623) is N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide.
What is the SMILES notation for N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide?
The canonical SMILES for N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide is CC(=O)NC(C#N)=C(Sc1ccc(N)cc1)Sc1ccc(N)cc1.
What is the InChIKey of N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide?
The InChIKey is CBSQZORCNVZQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-11(22)21-16(10-18)17(23-14-6-2-12(19)3-7-14)24-15-8-4-13(20)5-9-15/h2-9H,19-20H2,1H3,(H,21,22).
What are the key properties of N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide?
N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide has a molecular weight of 356.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide is sourced from PubChem (CID 121238623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).