6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol

C12H14N2S — CID 88638911

IUPAC6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
SMILESNC1(N)C=CC(c2ccccc2)=CC1S
InChIInChI=1S/C12H14N2S/c13-12(14)7-6-10(8-11(12)15)9-4-2-1-3-5-9/h1-8,11,15H,13-14H2
InChIKeyLOUYLCURQFPXLY-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.55
Rot. Bonds1

About 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol

6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol (PubChem CID 88638911) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
PubChem CID88638911
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
SMILESNC1(N)C=CC(c2ccccc2)=CC1S
InChIInChI=1S/C12H14N2S/c13-12(14)7-6-10(8-11(12)15)9-4-2-1-3-5-9/h1-8,11,15H,13-14H2
InChIKeyLOUYLCURQFPXLY-UHFFFAOYSA-N
XLogP1.55
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol (CID 88638911) is 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol is NC1(N)C=CC(c2ccccc2)=CC1S.
What is the InChIKey of 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol?
The InChIKey is LOUYLCURQFPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c13-12(14)7-6-10(8-11(12)15)9-4-2-1-3-5-9/h1-8,11,15H,13-14H2.
What are the key properties of 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol?
6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol has a molecular weight of 218.32 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 88638911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).