(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide

C12H20N4S — CID 86615190

IUPAC(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H20N4S/c1-9(2)15-4-6-16(7-5-15)10(3)11(8-13)12(14)17/h9H,4-7H2,1-3H3,(H2,14,17)/b11-10-
InChIKeyXCBABYCMZTWKRU-KHPPLWFESA-N
MW252.39 g/mol
LogP1.10
Rot. Bonds3

About (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide

(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide (PubChem CID 86615190) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
PubChem CID86615190
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H20N4S/c1-9(2)15-4-6-16(7-5-15)10(3)11(8-13)12(14)17/h9H,4-7H2,1-3H3,(H2,14,17)/b11-10-
InChIKeyXCBABYCMZTWKRU-KHPPLWFESA-N
XLogP1.10
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide (CID 86615190) is (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide is C/C(=C(\C#N)C(N)=S)N1CCN(C(C)C)CC1.
What is the InChIKey of (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide?
The InChIKey is XCBABYCMZTWKRU-KHPPLWFESA-N. The full InChI is InChI=1S/C12H20N4S/c1-9(2)15-4-6-16(7-5-15)10(3)11(8-13)12(14)17/h9H,4-7H2,1-3H3,(H2,14,17)/b11-10-.
What are the key properties of (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide?
(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide has a molecular weight of 252.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide is sourced from PubChem (CID 86615190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).