(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide

C16H20N4OS — CID 87798823

IUPAC(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
SMILESCOc1ccc(N2CCN(/C(C)=C(\C#N)C(N)=S)CC2)cc1
InChIInChI=1S/C16H20N4OS/c1-12(15(11-17)16(18)22)19-7-9-20(10-8-19)13-3-5-14(21-2)6-4-13/h3-6H,7-10H2,1-2H3,(H2,18,22)/b15-12+
InChIKeyLKHSCKKDYUCXAY-NTCAYCPXSA-N
MW316.43 g/mol
LogP1.90
Rot. Bonds4

About (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide

(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide (PubChem CID 87798823) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
PubChem CID87798823
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
SMILESCOc1ccc(N2CCN(/C(C)=C(\C#N)C(N)=S)CC2)cc1
InChIInChI=1S/C16H20N4OS/c1-12(15(11-17)16(18)22)19-7-9-20(10-8-19)13-3-5-14(21-2)6-4-13/h3-6H,7-10H2,1-2H3,(H2,18,22)/b15-12+
InChIKeyLKHSCKKDYUCXAY-NTCAYCPXSA-N
XLogP1.90
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
CID 87799095
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
CID 158963666
2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
CID 90887678
N'-hydroxy-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 55080376
3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60913997
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 18159287
4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 24693485
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169337896
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide);sulfuric acid
CID 71755493

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide (CID 87798823) is (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide is COc1ccc(N2CCN(/C(C)=C(\C#N)C(N)=S)CC2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide?
The InChIKey is LKHSCKKDYUCXAY-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12(15(11-17)16(18)22)19-7-9-20(10-8-19)13-3-5-14(21-2)6-4-13/h3-6H,7-10H2,1-2H3,(H2,18,22)/b15-12+.
What are the key properties of (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide?
(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide has a molecular weight of 316.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide is sourced from PubChem (CID 87798823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).