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

C29H37N9O3S3 — CID 157399730

IUPACbis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCc1ccc(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/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
InChIKeyBMZUEADTMQCFGJ-UHFFFAOYSA-N
MW655.88 g/mol
LogP5.53
Rot. Bonds6

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

bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 157399730) has the molecular formula C29H37N9O3S3 and a molecular weight of 655.88 g/mol. Its IUPAC name is 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 Namebis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide
PubChem CID157399730
Molecular FormulaC29H37N9O3S3
Molecular Weight655.88 g/mol
Exact Mass655.22
IUPAC Namebis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCc1ccc(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/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
InChIKeyBMZUEADTMQCFGJ-UHFFFAOYSA-N
XLogP5.53
TPSA198.33 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 55.53
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 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 bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide (CID 157399730) is 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 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 bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide is 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 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 BMZUEADTMQCFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N3OS.C9H11N3OS/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.
What are the key properties of bis([methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]cyanamide);[methyl-[(6-methyl-3-pyridinyl)methyl]-oxo-λ6-sulfanylidene]cyanamide?
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 655.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157399730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).