(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol

C13H13NS — CID 170269602

IUPAC(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol
SMILES[H]/N=C/C(=C)/C=C(\C(=C)S)c1ccccc1
InChIInChI=1S/C13H13NS/c1-10(9-14)8-13(11(2)15)12-6-4-3-5-7-12/h3-9,14-15H,1-2H2/b13-8+,14-9+
InChIKeyPLQPXJDHVQUJIT-UQNWOCKMSA-N
MW215.32 g/mol
LogP3.72
Rot. Bonds4

About (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol

(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol (PubChem CID 170269602) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol
PubChem CID170269602
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol
SMILES[H]/N=C/C(=C)/C=C(\C(=C)S)c1ccccc1
InChIInChI=1S/C13H13NS/c1-10(9-14)8-13(11(2)15)12-6-4-3-5-7-12/h3-9,14-15H,1-2H2/b13-8+,14-9+
InChIKeyPLQPXJDHVQUJIT-UQNWOCKMSA-N
XLogP3.72
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-trien-2-ol
CID 170270040
(Z)-N'-methylidene-2-phenylprop-2-ene-1,3-diimine
CID 144911563
(Z)-2-phenylbut-2-en-1-imine;propane
CID 166165004
(Z)-2,4-diphenylbut-2-en-1-imine
CID 144876754
1-(4-benzoylphenyl)-2-iminoethanone
CID 57228817
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 87803480
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 57141144
N'-methanimidoyl-N-methylidenebenzenecarboximidamide
CID 145447927
ethane;(Z)-4-imino-2,3-diphenylbut-2-enamide
CID 143625554
(2Z,4Z)-5-iodo-2-phenylpenta-2,4-dien-1-imine
CID 118507154
4-phenylhexa-2,4-dien-3-ylbenzene
CID 2802592

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol?
The IUPAC name of (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol (CID 170269602) is (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol is [H]/N=C/C(=C)/C=C(\C(=C)S)c1ccccc1.
What is the InChIKey of (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol?
The InChIKey is PLQPXJDHVQUJIT-UQNWOCKMSA-N. The full InChI is InChI=1S/C13H13NS/c1-10(9-14)8-13(11(2)15)12-6-4-3-5-7-12/h3-9,14-15H,1-2H2/b13-8+,14-9+.
What are the key properties of (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol?
(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol has a molecular weight of 215.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 170269602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).