N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide

C26H25N3OS2 — CID 59845634

IUPACN-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide
SMILESO=S(=S)(NCCNCC=C(c1ccccc1)c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C26H25N3OS2/c30-32(31,26-13-7-12-23-20-28-17-15-25(23)26)29-19-18-27-16-14-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-15,17,20,27,29H,16,18-19H2
InChIKeyKQSOLQCQWAFLMO-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.57
Rot. Bonds9

About N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide

N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide (PubChem CID 59845634) has the molecular formula C26H25N3OS2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide.

Molecular Properties

Compound NameN-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide
PubChem CID59845634
Molecular FormulaC26H25N3OS2
Molecular Weight459.64 g/mol
Exact Mass459.14
IUPAC NameN-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide
SMILESO=S(=S)(NCCNCC=C(c1ccccc1)c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C26H25N3OS2/c30-32(31,26-13-7-12-23-20-28-17-15-25(23)26)29-19-18-27-16-14-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-15,17,20,27,29H,16,18-19H2
InChIKeyKQSOLQCQWAFLMO-UHFFFAOYSA-N
XLogP4.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
CID 68606940
N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
CID 54008955
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid
CID 157485262
N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
CID 57202541
isoquinoline-5-sulfonamide;trihydrochloride
CID 140968257
N-isoquinolin-5-yl-5,5-diphenylpenta-2,4-dienamide
CID 76533383
N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide
CID 115902811
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
CID 15009071

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide?
The IUPAC name of N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide (CID 59845634) is N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide.
What is the SMILES notation for N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide?
The canonical SMILES for N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide is O=S(=S)(NCCNCC=C(c1ccccc1)c1ccccc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide?
The InChIKey is KQSOLQCQWAFLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS2/c30-32(31,26-13-7-12-23-20-28-17-15-25(23)26)29-19-18-27-16-14-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-15,17,20,27,29H,16,18-19H2.
What are the key properties of N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide?
N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide has a molecular weight of 459.64 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide is sourced from PubChem (CID 59845634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).