(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide

C17H15N3O2S2 — CID 135050887

IUPAC(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
SMILESCc1ccc(S(=O)(=O)NC(=S)/C(C#N)=C(\N)c2ccccc2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-12-7-9-14(10-8-12)24(21,22)20-17(23)15(11-18)16(19)13-5-3-2-4-6-13/h2-10H,19H2,1H3,(H,20,23)/b16-15-
InChIKeyIIRIMXUIKUZEPA-NXVVXOECSA-N
MW357.46 g/mol
LogP2.49
Rot. Bonds4

About (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide

(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide (PubChem CID 135050887) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
PubChem CID135050887
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
SMILESCc1ccc(S(=O)(=O)NC(=S)/C(C#N)=C(\N)c2ccccc2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-12-7-9-14(10-8-12)24(21,22)20-17(23)15(11-18)16(19)13-5-3-2-4-6-13/h2-10H,19H2,1H3,(H,20,23)/b16-15-
InChIKeyIIRIMXUIKUZEPA-NXVVXOECSA-N
XLogP2.49
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide?
The IUPAC name of (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide (CID 135050887) is (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide?
The canonical SMILES for (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide is Cc1ccc(S(=O)(=O)NC(=S)/C(C#N)=C(\N)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide?
The InChIKey is IIRIMXUIKUZEPA-NXVVXOECSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-12-7-9-14(10-8-12)24(21,22)20-17(23)15(11-18)16(19)13-5-3-2-4-6-13/h2-10H,19H2,1H3,(H,20,23)/b16-15-.
What are the key properties of (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide?
(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide has a molecular weight of 357.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide is sourced from PubChem (CID 135050887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).