4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine

C12H16N2S — CID 145217319

IUPAC4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine
SMILESC=C(N)/C=C\C(=C)SC1=CC=C(N)CC1
InChIInChI=1S/C12H16N2S/c1-9(13)3-4-10(2)15-12-7-5-11(14)6-8-12/h3-5,7H,1-2,6,8,13-14H2/b4-3-
InChIKeyQNGYCPVBHRAHDN-ARJAWSKDSA-N
MW220.34 g/mol
LogP2.78
Rot. Bonds4

About 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine

4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine (PubChem CID 145217319) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine
PubChem CID145217319
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine
SMILESC=C(N)/C=C\C(=C)SC1=CC=C(N)CC1
InChIInChI=1S/C12H16N2S/c1-9(13)3-4-10(2)15-12-7-5-11(14)6-8-12/h3-5,7H,1-2,6,8,13-14H2/b4-3-
InChIKeyQNGYCPVBHRAHDN-ARJAWSKDSA-N
XLogP2.78
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine (CID 145217319) is 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine is C=C(N)/C=C\C(=C)SC1=CC=C(N)CC1.
What is the InChIKey of 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine?
The InChIKey is QNGYCPVBHRAHDN-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9(13)3-4-10(2)15-12-7-5-11(14)6-8-12/h3-5,7H,1-2,6,8,13-14H2/b4-3-.
What are the key properties of 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine?
4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine has a molecular weight of 220.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 145217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).