1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione

C13H18N6S — CID 2245195

IUPAC1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione
SMILESCc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1
InChIInChI=1S/C13H18N6S/c1-11-3-5-18(14-11)9-16-7-8-17(13(16)20)10-19-6-4-12(2)15-19/h3-6H,7-10H2,1-2H3
InChIKeyPGUYFJWNVPDKPX-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.21
Rot. Bonds4

About 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione

1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione (PubChem CID 2245195) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione
PubChem CID2245195
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione
SMILESCc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1
InChIInChI=1S/C13H18N6S/c1-11-3-5-18(14-11)9-16-7-8-17(13(16)20)10-19-6-4-12(2)15-19/h3-6H,7-10H2,1-2H3
InChIKeyPGUYFJWNVPDKPX-UHFFFAOYSA-N
XLogP1.21
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione?
The IUPAC name of 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione (CID 2245195) is 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione.
What is the SMILES notation for 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione?
The canonical SMILES for 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione is Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1.
What is the InChIKey of 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione?
The InChIKey is PGUYFJWNVPDKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-11-3-5-18(14-11)9-16-7-8-17(13(16)20)10-19-6-4-12(2)15-19/h3-6H,7-10H2,1-2H3.
What are the key properties of 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione?
1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione has a molecular weight of 290.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3-methylpyrazol-1-yl)methyl]imidazolidine-2-thione is sourced from PubChem (CID 2245195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).