6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine

C7H14N4S — CID 151819339

IUPAC6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine
SMILESCSC1C(N)=CC(N)=CC1(N)N
InChIInChI=1S/C7H14N4S/c1-12-6-5(9)2-4(8)3-7(6,10)11/h2-3,6H,8-11H2,1H3
InChIKeySCHFLEYRNPWLEM-UHFFFAOYSA-N
MW186.28 g/mol
LogP-0.97
Rot. Bonds1

About 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine

6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine (PubChem CID 151819339) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine.

Molecular Properties

Compound Name6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine
PubChem CID151819339
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine
SMILESCSC1C(N)=CC(N)=CC1(N)N
InChIInChI=1S/C7H14N4S/c1-12-6-5(9)2-4(8)3-7(6,10)11/h2-3,6H,8-11H2,1H3
InChIKeySCHFLEYRNPWLEM-UHFFFAOYSA-N
XLogP-0.97
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine?
The IUPAC name of 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine (CID 151819339) is 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine.
What is the SMILES notation for 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine?
The canonical SMILES for 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine is CSC1C(N)=CC(N)=CC1(N)N.
What is the InChIKey of 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine?
The InChIKey is SCHFLEYRNPWLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-12-6-5(9)2-4(8)3-7(6,10)11/h2-3,6H,8-11H2,1H3.
What are the key properties of 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine?
6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine has a molecular weight of 186.28 g/mol, XLogP of -0.97, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanylcyclohexa-2,4-diene-1,1,3,5-tetramine is sourced from PubChem (CID 151819339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).