tris(2,5-dimethylpyrazine);thiourea

C22H40N14S4 — CID 139201632

IUPACtris(2,5-dimethylpyrazine);thiourea
SMILESCc1cnc(C)cn1.Cc1cnc(C)cn1.Cc1cnc(C)cn1.NC(N)=S.NC(N)=S.NC(N)=S.NC(N)=S
InChIInChI=1S/3C6H8N2.4CH4N2S/c3*1-5-3-8-6(2)4-7-5;4*2-1(3)4/h3*3-4H,1-2H3;4*(H4,2,3,4)
InChIKeyWCNSNNHMOATSPQ-UHFFFAOYSA-N
MW628.93 g/mol
LogP0.04
Rot. Bonds

About tris(2,5-dimethylpyrazine);thiourea

tris(2,5-dimethylpyrazine);thiourea (PubChem CID 139201632) has the molecular formula C22H40N14S4 and a molecular weight of 628.93 g/mol. Its IUPAC name is tris(2,5-dimethylpyrazine);thiourea.

Molecular Properties

Compound Nametris(2,5-dimethylpyrazine);thiourea
PubChem CID139201632
Molecular FormulaC22H40N14S4
Molecular Weight628.93 g/mol
Exact Mass628.24
IUPAC Nametris(2,5-dimethylpyrazine);thiourea
SMILESCc1cnc(C)cn1.Cc1cnc(C)cn1.Cc1cnc(C)cn1.NC(N)=S.NC(N)=S.NC(N)=S.NC(N)=S
InChIInChI=1S/3C6H8N2.4CH4N2S/c3*1-5-3-8-6(2)4-7-5;4*2-1(3)4/h3*3-4H,1-2H3;4*(H4,2,3,4)
InChIKeyWCNSNNHMOATSPQ-UHFFFAOYSA-N
XLogP0.04
TPSA285.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.93
LogP ≤ 50.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Tetraaquabis(thiocyanato-kappaN)nickel(II)-2,5-dimethylpyrazine (1/4)
CID 168326354
fac-Triaquatris(thiocyanato-kappaN)iron(III)-2,3-dimethylpyrazine (1/3)
CID 168326369
Triaqua(2,6-dimethylpyrazine-kappaN^4^)bis(thiocyanato-kappaN)manganese(II) 2,5-dimethylpyrazine disolvate
CID 168326402
Diaquabis(2,6-dimethylpyrazine-kappaN^4^)bis(thiocyanato-kappaN)cobalt(II) 2,5-dimethylpyrazine monosolvate
CID 168326407
2-Methylpyrazine;pyrazine
CID 67062985
2,3-Dimethylpyrazine;2,3,5,6-tetramethylpyrazine;2,3,5-trimethylpyrazine
CID 157727455
2,3-Dimethylpyrazine;2,5-dimethylpyrazine;2,6-dimethylpyrazine
CID 159126220
2,5-Dimethylpyrazine;ethane;pyrazine;2,3,5-trimethylpyrazine
CID 174888931
2,5-Dimethylpyrazine;2-methylpyrazine;pyrazine
CID 175316649

Frequently Asked Questions

What is the IUPAC name of tris(2,5-dimethylpyrazine);thiourea?
The IUPAC name of tris(2,5-dimethylpyrazine);thiourea (CID 139201632) is tris(2,5-dimethylpyrazine);thiourea.
What is the SMILES notation for tris(2,5-dimethylpyrazine);thiourea?
The canonical SMILES for tris(2,5-dimethylpyrazine);thiourea is Cc1cnc(C)cn1.Cc1cnc(C)cn1.Cc1cnc(C)cn1.NC(N)=S.NC(N)=S.NC(N)=S.NC(N)=S.
What is the InChIKey of tris(2,5-dimethylpyrazine);thiourea?
The InChIKey is WCNSNNHMOATSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8N2.4CH4N2S/c3*1-5-3-8-6(2)4-7-5;4*2-1(3)4/h3*3-4H,1-2H3;4*(H4,2,3,4).
What are the key properties of tris(2,5-dimethylpyrazine);thiourea?
tris(2,5-dimethylpyrazine);thiourea has a molecular weight of 628.93 g/mol, XLogP of 0.04, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,5-dimethylpyrazine);thiourea is sourced from PubChem (CID 139201632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).