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

C12H18N4S — CID 67940530

IUPAC4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(SC2=CCC(N)(N)C=C2)=CC1
InChIInChI=1S/C12H18N4S/c13-11(14)5-1-9(2-6-11)17-10-3-7-12(15,16)8-4-10/h1-5,7H,6,8,13-16H2
InChIKeyXRDGUDSWKYVFMW-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.63
Rot. Bonds2

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

4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 67940530) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine
PubChem CID67940530
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(SC2=CCC(N)(N)C=C2)=CC1
InChIInChI=1S/C12H18N4S/c13-11(14)5-1-9(2-6-11)17-10-3-7-12(15,16)8-4-10/h1-5,7H,6,8,13-16H2
InChIKeyXRDGUDSWKYVFMW-UHFFFAOYSA-N
XLogP0.63
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 50.63
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 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine (CID 67940530) is 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC(SC2=CCC(N)(N)C=C2)=CC1.
What is the InChIKey of 4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is XRDGUDSWKYVFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c13-11(14)5-1-9(2-6-11)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)sulfanylcyclohexa-2,4-diene-1,1-diamine?
4-(4,4-diaminocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 250.37 g/mol, XLogP of 0.63, 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)sulfanylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 67940530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).