6-propanimidoylcyclohexa-1,5-diene-1-thiol

C9H13NS — CID 88960115

IUPAC6-propanimidoylcyclohexa-1,5-diene-1-thiol
SMILES[H]/N=C(\CC)C1=CCCC=C1S
InChIInChI=1S/C9H13NS/c1-2-8(10)7-5-3-4-6-9(7)11/h5-6,10-11H,2-4H2,1H3/b10-8+
InChIKeyYNNPIVSYYWVRGF-CSKARUKUSA-N
MW167.28 g/mol
LogP2.95
Rot. Bonds2

About 6-propanimidoylcyclohexa-1,5-diene-1-thiol

6-propanimidoylcyclohexa-1,5-diene-1-thiol (PubChem CID 88960115) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 6-propanimidoylcyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name6-propanimidoylcyclohexa-1,5-diene-1-thiol
PubChem CID88960115
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name6-propanimidoylcyclohexa-1,5-diene-1-thiol
SMILES[H]/N=C(\CC)C1=CCCC=C1S
InChIInChI=1S/C9H13NS/c1-2-8(10)7-5-3-4-6-9(7)11/h5-6,10-11H,2-4H2,1H3/b10-8+
InChIKeyYNNPIVSYYWVRGF-CSKARUKUSA-N
XLogP2.95
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-propanimidoylcyclohexa-1,5-diene-1-thiol?
The IUPAC name of 6-propanimidoylcyclohexa-1,5-diene-1-thiol (CID 88960115) is 6-propanimidoylcyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 6-propanimidoylcyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 6-propanimidoylcyclohexa-1,5-diene-1-thiol is [H]/N=C(\CC)C1=CCCC=C1S.
What is the InChIKey of 6-propanimidoylcyclohexa-1,5-diene-1-thiol?
The InChIKey is YNNPIVSYYWVRGF-CSKARUKUSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-8(10)7-5-3-4-6-9(7)11/h5-6,10-11H,2-4H2,1H3/b10-8+.
What are the key properties of 6-propanimidoylcyclohexa-1,5-diene-1-thiol?
6-propanimidoylcyclohexa-1,5-diene-1-thiol has a molecular weight of 167.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanimidoylcyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 88960115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).