4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine

C12H18N4OS — CID 141352322

IUPAC4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(S(=O)C2=CCC(N)(N)C=C2)=CC1
InChIInChI=1S/C12H18N4OS/c13-11(14)5-1-9(2-6-11)18(17)10-3-7-12(15,16)8-4-10/h1-5,7H,6,8,13-16H2
InChIKeyQHHHJDAYUWJKIL-UHFFFAOYSA-N
MW266.37 g/mol
LogP-0.35
Rot. Bonds2

About 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine

4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 141352322) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine
PubChem CID141352322
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(S(=O)C2=CCC(N)(N)C=C2)=CC1
InChIInChI=1S/C12H18N4OS/c13-11(14)5-1-9(2-6-11)18(17)10-3-7-12(15,16)8-4-10/h1-5,7H,6,8,13-16H2
InChIKeyQHHHJDAYUWJKIL-UHFFFAOYSA-N
XLogP-0.35
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine (CID 141352322) is 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC(S(=O)C2=CCC(N)(N)C=C2)=CC1.
What is the InChIKey of 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is QHHHJDAYUWJKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c13-11(14)5-1-9(2-6-11)18(17)10-3-7-12(15,16)8-4-10/h1-5,7H,6,8,13-16H2.
What are the key properties of 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine?
4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 266.37 g/mol, XLogP of -0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 141352322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).