[(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate

C13H22ClN3OS — CID 118303074

IUPAC[(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate
SMILES[H]/N=C/S/C(=C/C)C(CN(C)C(=O)/C=C(/C)Cl)N(C)C
InChIInChI=1S/C13H22ClN3OS/c1-6-12(19-9-15)11(16(3)4)8-17(5)13(18)7-10(2)14/h6-7,9,11,15H,8H2,1-5H3/b10-7-,12-6+,15-9+
InChIKeyIPSNBFLXKNJIPS-QITNXJKSSA-N
MW303.86 g/mol
LogP2.76
Rot. Bonds7

About [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate

[(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate (PubChem CID 118303074) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate.

Molecular Properties

Compound Name[(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate
PubChem CID118303074
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name[(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate
SMILES[H]/N=C/S/C(=C/C)C(CN(C)C(=O)/C=C(/C)Cl)N(C)C
InChIInChI=1S/C13H22ClN3OS/c1-6-12(19-9-15)11(16(3)4)8-17(5)13(18)7-10(2)14/h6-7,9,11,15H,8H2,1-5H3/b10-7-,12-6+,15-9+
InChIKeyIPSNBFLXKNJIPS-QITNXJKSSA-N
XLogP2.76
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate?
The IUPAC name of [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate (CID 118303074) is [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate.
What is the SMILES notation for [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate?
The canonical SMILES for [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate is [H]/N=C/S/C(=C/C)C(CN(C)C(=O)/C=C(/C)Cl)N(C)C.
What is the InChIKey of [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate?
The InChIKey is IPSNBFLXKNJIPS-QITNXJKSSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-6-12(19-9-15)11(16(3)4)8-17(5)13(18)7-10(2)14/h6-7,9,11,15H,8H2,1-5H3/b10-7-,12-6+,15-9+.
What are the key properties of [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate?
[(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate has a molecular weight of 303.86 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[[(Z)-3-chlorobut-2-enoyl]-methylamino]-4-(dimethylamino)pent-2-en-3-yl] methanimidothioate is sourced from PubChem (CID 118303074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).