(E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide

C23H24N4S — CID 143747185

IUPAC(E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide
SMILESC=C(/C=C(\CC)c1ccccc1)C(=S)Nc1ccc(CNc2ncc[nH]2)cc1
InChIInChI=1S/C23H24N4S/c1-3-19(20-7-5-4-6-8-20)15-17(2)22(28)27-21-11-9-18(10-12-21)16-26-23-24-13-14-25-23/h4-15H,2-3,16H2,1H3,(H,27,28)(H2,24,25,26)/b19-15+
InChIKeyMUAYOWKGORIJSP-XDJHFCHBSA-N
MW388.54 g/mol
LogP5.81
Rot. Bonds8

About (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide

(E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide (PubChem CID 143747185) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide.

Molecular Properties

Compound Name(E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide
PubChem CID143747185
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Name(E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide
SMILESC=C(/C=C(\CC)c1ccccc1)C(=S)Nc1ccc(CNc2ncc[nH]2)cc1
InChIInChI=1S/C23H24N4S/c1-3-19(20-7-5-4-6-8-20)15-17(2)22(28)27-21-11-9-18(10-12-21)16-26-23-24-13-14-25-23/h4-15H,2-3,16H2,1H3,(H,27,28)(H2,24,25,26)/b19-15+
InChIKeyMUAYOWKGORIJSP-XDJHFCHBSA-N
XLogP5.81
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide?
The IUPAC name of (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide (CID 143747185) is (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide.
What is the SMILES notation for (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide?
The canonical SMILES for (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide is C=C(/C=C(\CC)c1ccccc1)C(=S)Nc1ccc(CNc2ncc[nH]2)cc1.
What is the InChIKey of (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide?
The InChIKey is MUAYOWKGORIJSP-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H24N4S/c1-3-19(20-7-5-4-6-8-20)15-17(2)22(28)27-21-11-9-18(10-12-21)16-26-23-24-13-14-25-23/h4-15H,2-3,16H2,1H3,(H,27,28)(H2,24,25,26)/b19-15+.
What are the key properties of (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide?
(E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide has a molecular weight of 388.54 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1H-imidazol-2-ylamino)methyl]phenyl]-2-methylidene-4-phenylhex-3-enethioamide is sourced from PubChem (CID 143747185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).