methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide

C30H41N9O3S3 — CID 157322466

IUPACmethane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESC.Cc1ccc(C(C)S(C)(=O)=NC#N)cn1.Cc1ccc(C(C)S(C)(=O)=NC#N)cn1.Cc1ccc(CS(C)(=O)=NC#N)cn1
InChIInChI=1S/2C10H13N3OS.C9H11N3OS.CH4/c2*1-8-4-5-10(6-12-8)9(2)15(3,14)13-7-11;1-8-3-4-9(5-11-8)6-14(2,13)12-7-10;/h2*4-6,9H,1-3H3;3-5H,6H2,1-2H3;1H4
InChIKeyBEIDYHQWVRULCA-UHFFFAOYSA-N
MW671.92 g/mol
LogP6.16
Rot. Bonds6

About methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide

methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 157322466) has the molecular formula C30H41N9O3S3 and a molecular weight of 671.92 g/mol. Its IUPAC name is methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Namemethane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide
PubChem CID157322466
Molecular FormulaC30H41N9O3S3
Molecular Weight671.92 g/mol
Exact Mass671.25
IUPAC Namemethane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESC.Cc1ccc(C(C)S(C)(=O)=NC#N)cn1.Cc1ccc(C(C)S(C)(=O)=NC#N)cn1.Cc1ccc(CS(C)(=O)=NC#N)cn1
InChIInChI=1S/2C10H13N3OS.C9H11N3OS.CH4/c2*1-8-4-5-10(6-12-8)9(2)15(3,14)13-7-11;1-8-3-4-9(5-11-8)6-14(2,13)12-7-10;/h2*4-6,9H,1-3H3;3-5H,6H2,1-2H3;1H4
InChIKeyBEIDYHQWVRULCA-UHFFFAOYSA-N
XLogP6.16
TPSA198.33 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.92
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide (CID 157322466) is methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide is C.Cc1ccc(C(C)S(C)(=O)=NC#N)cn1.Cc1ccc(C(C)S(C)(=O)=NC#N)cn1.Cc1ccc(CS(C)(=O)=NC#N)cn1.
What is the InChIKey of methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is BEIDYHQWVRULCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N3OS.C9H11N3OS.CH4/c2*1-8-4-5-10(6-12-8)9(2)15(3,14)13-7-11;1-8-3-4-9(5-11-8)6-14(2,13)12-7-10;/h2*4-6,9H,1-3H3;3-5H,6H2,1-2H3;1H4.
What are the key properties of methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide?
methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 671.92 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 157322466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).