4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine

C12H16N2S — CID 137484741

IUPAC4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine
SMILESNC1=CCC(SC2=CCC(N)C=C2)C=C1
InChIInChI=1S/C12H16N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-3,5,7-8,10-11H,4,6,13-14H2
InChIKeyKVSUTADWRJLSRX-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.06
Rot. Bonds2

About 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine

4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine (PubChem CID 137484741) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine
PubChem CID137484741
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine
SMILESNC1=CCC(SC2=CCC(N)C=C2)C=C1
InChIInChI=1S/C12H16N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-3,5,7-8,10-11H,4,6,13-14H2
InChIKeyKVSUTADWRJLSRX-UHFFFAOYSA-N
XLogP2.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine (CID 137484741) is 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine is NC1=CCC(SC2=CCC(N)C=C2)C=C1.
What is the InChIKey of 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine?
The InChIKey is KVSUTADWRJLSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-3,5,7-8,10-11H,4,6,13-14H2.
What are the key properties of 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine?
4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine has a molecular weight of 220.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 137484741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).