(1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol

C9H14N2S — CID 126746773

IUPAC(1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol
SMILESC=C/C=C\N/C(S)=C(N)\C=C/C
InChIInChI=1S/C9H14N2S/c1-3-5-7-11-9(12)8(10)6-4-2/h3-7,11-12H,1,10H2,2H3/b6-4-,7-5-,9-8-
InChIKeyQMGCFESMMUCXAZ-WRQXQGDDSA-N
MW182.29 g/mol
LogP1.91
Rot. Bonds4

About (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol

(1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol (PubChem CID 126746773) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol
PubChem CID126746773
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name(1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol
SMILESC=C/C=C\N/C(S)=C(N)\C=C/C
InChIInChI=1S/C9H14N2S/c1-3-5-7-11-9(12)8(10)6-4-2/h3-7,11-12H,1,10H2,2H3/b6-4-,7-5-,9-8-
InChIKeyQMGCFESMMUCXAZ-WRQXQGDDSA-N
XLogP1.91
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.91
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 (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol (CID 126746773) is (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol is C=C/C=C\N/C(S)=C(N)\C=C/C.
What is the InChIKey of (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol?
The InChIKey is QMGCFESMMUCXAZ-WRQXQGDDSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-5-7-11-9(12)8(10)6-4-2/h3-7,11-12H,1,10H2,2H3/b6-4-,7-5-,9-8-.
What are the key properties of (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol?
(1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol has a molecular weight of 182.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol is sourced from PubChem (CID 126746773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).