(Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

C19H28N4O4S — CID 11211984

IUPAC(Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
SMILESO=C(O)/C=C\C(=O)O.S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C15H24N4S.C4H4O4/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14;5-3(6)1-2-4(7)8/h10-13H,1-9H2,(H,16,17)(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWUYMIKDBRCCYGE-BTJKTKAUSA-N
MW408.52 g/mol
LogP2.51
Rot. Bonds4

About (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

(Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide (PubChem CID 11211984) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
PubChem CID11211984
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name(Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
SMILESO=C(O)/C=C\C(=O)O.S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C15H24N4S.C4H4O4/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14;5-3(6)1-2-4(7)8/h10-13H,1-9H2,(H,16,17)(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWUYMIKDBRCCYGE-BTJKTKAUSA-N
XLogP2.51
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide (CID 11211984) is (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide is O=C(O)/C=C\C(=O)O.S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The InChIKey is WUYMIKDBRCCYGE-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H24N4S.C4H4O4/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14;5-3(6)1-2-4(7)8/h10-13H,1-9H2,(H,16,17)(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
(Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide has a molecular weight of 408.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 11211984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).