(1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol

C15H19NS — CID 142216497

IUPAC(1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol
SMILESC=CCC(C=C)/C=C(\S)c1ccccc1NC
InChIInChI=1S/C15H19NS/c1-4-8-12(5-2)11-15(17)13-9-6-7-10-14(13)16-3/h4-7,9-12,16-17H,1-2,8H2,3H3/b15-11-
InChIKeyOJMMFGDNSYHKKF-PTNGSMBKSA-N
MW245.39 g/mol
LogP4.38
Rot. Bonds6

About (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol

(1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol (PubChem CID 142216497) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name(1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol
PubChem CID142216497
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name(1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol
SMILESC=CCC(C=C)/C=C(\S)c1ccccc1NC
InChIInChI=1S/C15H19NS/c1-4-8-12(5-2)11-15(17)13-9-6-7-10-14(13)16-3/h4-7,9-12,16-17H,1-2,8H2,3H3/b15-11-
InChIKeyOJMMFGDNSYHKKF-PTNGSMBKSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol?
The IUPAC name of (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol (CID 142216497) is (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol.
What is the SMILES notation for (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol?
The canonical SMILES for (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol is C=CCC(C=C)/C=C(\S)c1ccccc1NC.
What is the InChIKey of (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol?
The InChIKey is OJMMFGDNSYHKKF-PTNGSMBKSA-N. The full InChI is InChI=1S/C15H19NS/c1-4-8-12(5-2)11-15(17)13-9-6-7-10-14(13)16-3/h4-7,9-12,16-17H,1-2,8H2,3H3/b15-11-.
What are the key properties of (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol?
(1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol has a molecular weight of 245.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-ethenyl-1-[2-(methylamino)phenyl]hexa-1,5-diene-1-thiol is sourced from PubChem (CID 142216497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).