4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine

C19H20BN7S — CID 178050765

IUPAC4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine
SMILESCN.[H]/N=C1\C=C(c2cn3cc(C4CCB(C#N)CC4)nc3s2)C=C(C#N)\C1=N/[H]
InChIInChI=1S/C18H15BN6S.CH5N/c20-7-13-5-12(6-14(22)17(13)23)16-9-25-8-15(24-18(25)26-16)11-1-3-19(10-21)4-2-11;1-2/h5-6,8-9,11,22-23H,1-4H2;2H2,1H3/b22-14+,23-17+;
InChIKeyZESJVNITLOOJGI-RLYLMKGHSA-N
MW389.30 g/mol
LogP3.29
Rot. Bonds2

About 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine

4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine (PubChem CID 178050765) has the molecular formula C19H20BN7S and a molecular weight of 389.30 g/mol. Its IUPAC name is 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine.

Molecular Properties

Compound Name4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine
PubChem CID178050765
Molecular FormulaC19H20BN7S
Molecular Weight389.30 g/mol
Exact Mass389.16
IUPAC Name4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine
SMILESCN.[H]/N=C1\C=C(c2cn3cc(C4CCB(C#N)CC4)nc3s2)C=C(C#N)\C1=N/[H]
InChIInChI=1S/C18H15BN6S.CH5N/c20-7-13-5-12(6-14(22)17(13)23)16-9-25-8-15(24-18(25)26-16)11-1-3-19(10-21)4-2-11;1-2/h5-6,8-9,11,22-23H,1-4H2;2H2,1H3/b22-14+,23-17+;
InChIKeyZESJVNITLOOJGI-RLYLMKGHSA-N
XLogP3.29
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine?
The IUPAC name of 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine (CID 178050765) is 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine.
What is the SMILES notation for 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine?
The canonical SMILES for 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine is CN.[H]/N=C1\C=C(c2cn3cc(C4CCB(C#N)CC4)nc3s2)C=C(C#N)\C1=N/[H].
What is the InChIKey of 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine?
The InChIKey is ZESJVNITLOOJGI-RLYLMKGHSA-N. The full InChI is InChI=1S/C18H15BN6S.CH5N/c20-7-13-5-12(6-14(22)17(13)23)16-9-25-8-15(24-18(25)26-16)11-1-3-19(10-21)4-2-11;1-2/h5-6,8-9,11,22-23H,1-4H2;2H2,1H3/b22-14+,23-17+;.
What are the key properties of 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine?
4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine has a molecular weight of 389.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-cyano-3,4-diiminocyclohexa-1,5-dien-1-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile;methanamine is sourced from PubChem (CID 178050765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).