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

C13H18N2S2 — CID 145217295

IUPAC4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine
SMILESC=C(N)/C=C\C(=C)SCSC1=CC=C(N)CC1
InChIInChI=1S/C13H18N2S2/c1-10(14)3-4-11(2)16-9-17-13-7-5-12(15)6-8-13/h3-5,7H,1-2,6,8-9,14-15H2/b4-3-
InChIKeyIRBMVROZQBSCIJ-ARJAWSKDSA-N
MW266.44 g/mol
LogP3.47
Rot. Bonds6

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

4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine (PubChem CID 145217295) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine
PubChem CID145217295
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine
SMILESC=C(N)/C=C\C(=C)SCSC1=CC=C(N)CC1
InChIInChI=1S/C13H18N2S2/c1-10(14)3-4-11(2)16-9-17-13-7-5-12(15)6-8-13/h3-5,7H,1-2,6,8-9,14-15H2/b4-3-
InChIKeyIRBMVROZQBSCIJ-ARJAWSKDSA-N
XLogP3.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine (CID 145217295) is 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine is C=C(N)/C=C\C(=C)SCSC1=CC=C(N)CC1.
What is the InChIKey of 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is IRBMVROZQBSCIJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-10(14)3-4-11(2)16-9-17-13-7-5-12(15)6-8-13/h3-5,7H,1-2,6,8-9,14-15H2/b4-3-.
What are the key properties of 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine?
4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 266.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylmethylsulfanyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 145217295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).