N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide

C18H15N5OS — CID 91319037

IUPACN-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C18H15N5OS/c1-10(2)17(24)21-13-5-6-15(11(3)7-13)22-23-18-14(8-19)12(4)16(9-20)25-18/h5-7H,1H2,2-4H3,(H,21,24)/b23-22+
InChIKeyROZACZHHCARMFD-GHVJWSGMSA-N
MW349.42 g/mol
LogP5.04
Rot. Bonds4

About N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide

N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide (PubChem CID 91319037) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide
PubChem CID91319037
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC NameN-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C18H15N5OS/c1-10(2)17(24)21-13-5-6-15(11(3)7-13)22-23-18-14(8-19)12(4)16(9-20)25-18/h5-7H,1H2,2-4H3,(H,21,24)/b23-22+
InChIKeyROZACZHHCARMFD-GHVJWSGMSA-N
XLogP5.04
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide (CID 91319037) is N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1.
What is the InChIKey of N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide?
The InChIKey is ROZACZHHCARMFD-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-10(2)17(24)21-13-5-6-15(11(3)7-13)22-23-18-14(8-19)12(4)16(9-20)25-18/h5-7H,1H2,2-4H3,(H,21,24)/b23-22+.
What are the key properties of N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide?
N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 349.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 91319037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).