1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol

C8H14N2OS — CID 67778751

IUPAC1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol
SMILESCSC1=CC=C(N)C(C)C1(N)O
InChIInChI=1S/C8H14N2OS/c1-5-6(9)3-4-7(12-2)8(5,10)11/h3-5,11H,9-10H2,1-2H3
InChIKeyVCYCDRBXYUJKDZ-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.37
Rot. Bonds1

About 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol

1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol (PubChem CID 67778751) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol
PubChem CID67778751
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol
SMILESCSC1=CC=C(N)C(C)C1(N)O
InChIInChI=1S/C8H14N2OS/c1-5-6(9)3-4-7(12-2)8(5,10)11/h3-5,11H,9-10H2,1-2H3
InChIKeyVCYCDRBXYUJKDZ-UHFFFAOYSA-N
XLogP0.37
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol (CID 67778751) is 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol is CSC1=CC=C(N)C(C)C1(N)O.
What is the InChIKey of 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol?
The InChIKey is VCYCDRBXYUJKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-5-6(9)3-4-7(12-2)8(5,10)11/h3-5,11H,9-10H2,1-2H3.
What are the key properties of 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol?
1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol has a molecular weight of 186.28 g/mol, XLogP of 0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-6-methyl-2-methylsulfanylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67778751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).