3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine

C12H18N4S — CID 19783556

IUPAC3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine
SMILESNC1=CC(N)(SC2(N)C=C(N)C=CC2)CC=C1
InChIInChI=1S/C12H18N4S/c13-9-3-1-5-11(15,7-9)17-12(16)6-2-4-10(14)8-12/h1-4,7-8H,5-6,13-16H2
InChIKeyAPISINPZHBQVEJ-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.63
Rot. Bonds2

About 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine

3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine (PubChem CID 19783556) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine.

Molecular Properties

Compound Name3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine
PubChem CID19783556
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine
SMILESNC1=CC(N)(SC2(N)C=C(N)C=CC2)CC=C1
InChIInChI=1S/C12H18N4S/c13-9-3-1-5-11(15,7-9)17-12(16)6-2-4-10(14)8-12/h1-4,7-8H,5-6,13-16H2
InChIKeyAPISINPZHBQVEJ-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 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine?
The IUPAC name of 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine (CID 19783556) is 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine.
What is the SMILES notation for 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine?
The canonical SMILES for 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine is NC1=CC(N)(SC2(N)C=C(N)C=CC2)CC=C1.
What is the InChIKey of 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine?
The InChIKey is APISINPZHBQVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c13-9-3-1-5-11(15,7-9)17-12(16)6-2-4-10(14)8-12/h1-4,7-8H,5-6,13-16H2.
What are the key properties of 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine?
3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-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 3-(1,3-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,3-diamine is sourced from PubChem (CID 19783556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).