(4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide

C40H38N2OS3 — CID 69144814

IUPAC(4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide
SMILESCC(C)(C)c1ccc(S/C(C=CSc2ccccc2)=N/c2ccccc2)cc1.O=C(C=CSc1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H25NS2.C15H13NOS/c1-25(2,3)20-14-16-23(17-15-20)28-24(26-21-10-6-4-7-11-21)18-19-27-22-12-8-5-9-13-22;17-15(16-13-7-3-1-4-8-13)11-12-18-14-9-5-2-6-10-14/h4-19H,1-3H3;1-12H,(H,16,17)/b19-18?,26-24+;
InChIKeyXNGDWQIUEJKNMJ-TWEXYVPRSA-N
MW658.96 g/mol
LogP12.04
Rot. Bonds9

About (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide

(4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide (PubChem CID 69144814) has the molecular formula C40H38N2OS3 and a molecular weight of 658.96 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide
PubChem CID69144814
Molecular FormulaC40H38N2OS3
Molecular Weight658.96 g/mol
Exact Mass658.21
IUPAC Name(4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide
SMILESCC(C)(C)c1ccc(S/C(C=CSc2ccccc2)=N/c2ccccc2)cc1.O=C(C=CSc1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H25NS2.C15H13NOS/c1-25(2,3)20-14-16-23(17-15-20)28-24(26-21-10-6-4-7-11-21)18-19-27-22-12-8-5-9-13-22;17-15(16-13-7-3-1-4-8-13)11-12-18-14-9-5-2-6-10-14/h4-19H,1-3H3;1-12H,(H,16,17)/b19-18?,26-24+;
InChIKeyXNGDWQIUEJKNMJ-TWEXYVPRSA-N
XLogP12.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.96
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enamide
CID 90954508
(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 67997746
N-(3-fluoro-4-methylphenyl)-3-phenylsulfanylprop-2-enamide
CID 84925586
N-(2-methoxyphenyl)-4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzamide
CID 9083670
(E)-N-phenyl-3-propan-2-ylsulfanylprop-2-enamide
CID 69128150
(E)-N-(2,3-dimethylphenyl)-3-phenylsulfanylprop-2-enamide
CID 9069905
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
(E)-N-(2-methoxyphenyl)-3-phenylsulfanylprop-2-enamide
CID 9453588
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
(Z)-N-phenylbut-2-enamide
CID 59909226
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
(Z)-1-[tert-butyl(dimethyl)silyl]-3-phenylsulfanylprop-2-en-1-one
CID 10934787

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide?
The IUPAC name of (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide (CID 69144814) is (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide.
What is the SMILES notation for (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide?
The canonical SMILES for (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide is CC(C)(C)c1ccc(S/C(C=CSc2ccccc2)=N/c2ccccc2)cc1.O=C(C=CSc1ccccc1)Nc1ccccc1.
What is the InChIKey of (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide?
The InChIKey is XNGDWQIUEJKNMJ-TWEXYVPRSA-N. The full InChI is InChI=1S/C25H25NS2.C15H13NOS/c1-25(2,3)20-14-16-23(17-15-20)28-24(26-21-10-6-4-7-11-21)18-19-27-22-12-8-5-9-13-22;17-15(16-13-7-3-1-4-8-13)11-12-18-14-9-5-2-6-10-14/h4-19H,1-3H3;1-12H,(H,16,17)/b19-18?,26-24+;.
What are the key properties of (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide?
(4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide has a molecular weight of 658.96 g/mol, XLogP of 12.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-phenyl-3-phenylsulfanylprop-2-enimidothioate;N-phenyl-3-phenylsulfanylprop-2-enamide is sourced from PubChem (CID 69144814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).