(1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol

C6H12N2S — CID 146393049

IUPAC(1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol
SMILESCC/C(N)=C/C(N)=C\S
InChIInChI=1S/C6H12N2S/c1-2-5(7)3-6(8)4-9/h3-4,9H,2,7-8H2,1H3/b5-3-,6-4+
InChIKeyDPDOHNNPOKYFFJ-CIIODKQPSA-N
MW144.24 g/mol
LogP0.97
Rot. Bonds2

About (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol

(1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol (PubChem CID 146393049) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol
PubChem CID146393049
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name(1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol
SMILESCC/C(N)=C/C(N)=C\S
InChIInChI=1S/C6H12N2S/c1-2-5(7)3-6(8)4-9/h3-4,9H,2,7-8H2,1H3/b5-3-,6-4+
InChIKeyDPDOHNNPOKYFFJ-CIIODKQPSA-N
XLogP0.97
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol?
The IUPAC name of (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol (CID 146393049) is (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol?
The canonical SMILES for (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol is CC/C(N)=C/C(N)=C\S.
What is the InChIKey of (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol?
The InChIKey is DPDOHNNPOKYFFJ-CIIODKQPSA-N. The full InChI is InChI=1S/C6H12N2S/c1-2-5(7)3-6(8)4-9/h3-4,9H,2,7-8H2,1H3/b5-3-,6-4+.
What are the key properties of (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol?
(1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol has a molecular weight of 144.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2,4-diaminohexa-1,3-diene-1-thiol is sourced from PubChem (CID 146393049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).