(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide

C18H22N4OS — CID 87799095

IUPAC(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
SMILESCC(=O)c1ccc(N2CCCN(/C(C)=C(/C#N)C(N)=S)CC2)cc1
InChIInChI=1S/C18H22N4OS/c1-13(17(12-19)18(20)24)21-8-3-9-22(11-10-21)16-6-4-15(5-7-16)14(2)23/h4-7H,3,8-11H2,1-2H3,(H2,20,24)/b17-13-
InChIKeyCEELMFXKFZPUAJ-LGMDPLHJSA-N
MW342.47 g/mol
LogP2.48
Rot. Bonds4

About (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide

(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide (PubChem CID 87799095) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
PubChem CID87799095
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
SMILESCC(=O)c1ccc(N2CCCN(/C(C)=C(/C#N)C(N)=S)CC2)cc1
InChIInChI=1S/C18H22N4OS/c1-13(17(12-19)18(20)24)21-8-3-9-22(11-10-21)16-6-4-15(5-7-16)14(2)23/h4-7H,3,8-11H2,1-2H3,(H2,20,24)/b17-13-
InChIKeyCEELMFXKFZPUAJ-LGMDPLHJSA-N
XLogP2.48
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
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-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide?
The IUPAC name of (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide (CID 87799095) is (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide.
What is the SMILES notation for (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide?
The canonical SMILES for (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide is CC(=O)c1ccc(N2CCCN(/C(C)=C(/C#N)C(N)=S)CC2)cc1.
What is the InChIKey of (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide?
The InChIKey is CEELMFXKFZPUAJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13(17(12-19)18(20)24)21-8-3-9-22(11-10-21)16-6-4-15(5-7-16)14(2)23/h4-7H,3,8-11H2,1-2H3,(H2,20,24)/b17-13-.
What are the key properties of (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide?
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide has a molecular weight of 342.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide is sourced from PubChem (CID 87799095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).