N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide

C12H16N2S2 — CID 88843779

IUPACN-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide
SMILESCCCCC1=CC(=S)C=C(N/C=N/C)C1=S
InChIInChI=1S/C12H16N2S2/c1-3-4-5-9-6-10(15)7-11(12(9)16)14-8-13-2/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyLSWVFMJXCZAPOA-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.99
Rot. Bonds5

About N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide

N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide (PubChem CID 88843779) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide
PubChem CID88843779
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC NameN-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide
SMILESCCCCC1=CC(=S)C=C(N/C=N/C)C1=S
InChIInChI=1S/C12H16N2S2/c1-3-4-5-9-6-10(15)7-11(12(9)16)14-8-13-2/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyLSWVFMJXCZAPOA-UHFFFAOYSA-N
XLogP2.99
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide (CID 88843779) is N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide is CCCCC1=CC(=S)C=C(N/C=N/C)C1=S.
What is the InChIKey of N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide?
The InChIKey is LSWVFMJXCZAPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-3-4-5-9-6-10(15)7-11(12(9)16)14-8-13-2/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide?
N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide has a molecular weight of 252.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 88843779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).